Crystal structure of 2-(2,6-Dichlorophenylcarbamoyl)benzoic acid

1982 ◽  
Vol 35 (9) ◽  
pp. 1933 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
GF Katekar
Keyword(s):  
Crystal Structure ◽  
Benzoic Acid ◽  
Dihedral Angle ◽  
Acid Amide ◽  
Three Dimensional ◽  
Direct Methods ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
A Cell

The crystal structure of 2-(2,6-dichlorophenylcarbamoyl)benzoic acid has been determined by direct methods from three-dimensional X-ray diffraction data and refined to R 0.076 for 971 'observed' reflections. Crystals are monoclinic, space group P21/c with Z4 in a cell of dimensions a 12.150(6), b l3.629(6), c 8.368(4) �, β lO3.75(4)�. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O. . .O, 2.64(1) �] with the carboxylic acid group lying in the approximate plane of the attached benzene ring (dihedral angle 7.63�). This is in turn almost parallel to the 2,6-dichlorophenyl substituent group on the acid amide (dihedral angle 4.14�). The amide group is synclinally related to the ring systems in a similar way to that found in other phthalamic acids.

Crystal structure of 9-Oxofluorene-4-carboxylic acid

1981 ◽  
Vol 34 (5) ◽  
pp. 1143 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
GF Katekar
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
A Cell

The crystal structure of 9-oxofluorene-4-carboxylic acid has been determined by direct methods using three-dimensional X-ray diffraction data, and refined to R0·068 for 1323 'observed' reflections. Crystals are monoclinic, space group P21/c with 24 in a cell of dimensions a 3·843(3), b 7·986(5), c 3269(2) �, β 96·64(4)�. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O···O 2·642(3) �] with the plane of the carboxylic acid making an angle of 26·5� with that of the 9-oxofluorene group. Stacks of molecules form down the a axis with 3.843 �. separation.

The Crystal Structure of KIO3.HIO3

1971 ◽  
Vol 49 (3) ◽  
pp. 468-476 ◽  
Author(s):  
Lilian Y. Y. Chan ◽  
F. W. B. Einstein
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
X Ray ◽  
R Factor ◽  
Octahedral Environment ◽  
Distorted Octahedral ◽  
Potassium Hydrogen ◽  
A Cell ◽  
Least Squares Techniques

The crystal structure of potassium hydrogen di-iodate (bi-iodate) KIO3.HIO3 was determined from three dimensional X-ray data collected by counter methods. The structure was refined by full-matrix least-squares techniques to a conventional R factor of 5.0 % for the 1392 observed reflexions. The salt crystallizes in the monoclinic space group P21/c with eight formula units in a cell of dimension a = 7.028(1) Å, b = 8.203(1) Å, c = 21.841(3) Å, β = 98.03(1)°.The iodate units are all basically pyramidal; weak interionic I—O contacts complete a very distorted octahedral environment around three iodine atoms. There is a capped octahedral (7-coordinate) environment around the remaining iodine atom. The I—O bonds are in the range 1.75–1.82 Å and the I—OH bonds are 1.91 and 1.95 Å, variations in length can be correlated with differences in the degree of involvement in (a) hydrogen bonding and (b) interaction with adjacent iodine atoms.

The crystal structure of gatehouseite

2011 ◽  
Vol 75 (6) ◽  
pp. 2823-2832
Author(s):  
P. Elliott ◽  
A. Pring
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Three Dimensional ◽  
Direct Methods ◽  
Chemical Analyses ◽  
X Ray Diffraction ◽  
X Ray ◽  
Manganese Phosphate ◽  
Phosphate Mineral ◽  
Unit Formula

AbstractThe crystal structure of the manganese phosphate mineral gatehouseite, ideally Mn52+(PO4)2(OH)4, space group P212121, a = 17.9733(18), b = 5.6916(11), c = 9.130(4) Å, V= 933.9(4) Å3, Z = 4, has been solved by direct methods and refined from single-crystal X-ray diffraction data (T = 293 K) to an R index of 3.76%. Gatehouseite is isostructural with arsenoclasite and with synthetic Mn52+(PO4)2(OH)4. The structure contains five octahedrally coordinated Mn sites, occupied by Mn plus very minor Mg with observed <Mn—O> distances from 2.163 to 2.239 Å. Two tetrahedrally coordinated P sites, occupied by P, Si and As, have <P—O> distances of 1.559 and 1.558 Å. The structure comprises two types of building unit. A strip of edge-sharing Mn(O,OH)6 octahedra, alternately one and two octahedra wide, extends along [010]. Chains of edge- and corner-shared Mn(O,OH)6 octahedra coupled by PO4 tetrahedra extend along [010]. By sharing octahedron and tetrahedron corners, these two units form a dense three-dimensional framework, which is further strengthened by weak hydrogen bonding. Chemical analyses by electron microprobe gave a unit formula of (Mn4.99Mg0.02)Σ5.01(P1.76Si0.07(As0.07)Σ2.03O8(OH)3.97.

A New Supramolecular Synthon Using N-Methylaniline. The Crystal Structure of the 1 : 1 Adduct of N-Methylaniline with 5-Nitrofuran-2-carboxylic Acid

1998 ◽  
Vol 51 (9) ◽  
pp. 867 ◽  
Author(s):  
Daniel E. Lynch ◽  
Lisa C. Thomas ◽  
Graham Smith ◽  
Karl A. Byriel ◽  
Colin H. L. Kennard
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Proton Transfer ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Supramolecular Synthon ◽  
X Ray ◽  
C 23 ◽  
A Cell

The crystal structure of the 1 : 1 adduct of N-methylaniline with 5-nitrofuran-2-carboxylic acid has been determined by single-crystal X-ray diffraction. Crystals are monoclinic, space group P21/c with Z 4 in a cell of dimensions a 8·467(5), b 6·106(2), c 23·95(1) Å, β 94·48(3)°. The molecules associate in a tetrameric, proton-transfer formation which has potential as a new supramolecular synthon.

K3Eu5(PO4)6: hydrothermal synthesis, crystal structure and photoluminescence properties

2019 ◽  
Vol 75 (7) ◽  
pp. 883-890 ◽  
Author(s):  
Ya-Li Xue ◽  
Ai-Yun Zhang ◽  
Xiao-Yang Han ◽  
Xiao-Qi Cui ◽  
Ling Deng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Uv Light ◽  
Three Dimensional ◽  
Visible Region ◽  
Monoclinic Space Group ◽  
Photoluminescence Properties ◽  
X Ray Diffraction ◽  
Strong Luminescence ◽  
Light Excitation

An anhydrous orthophosphate, K3Eu5(PO4)6 (tripotassium pentaeuropium hexaphosphate), has been prepared by a high-temperature solid-state reaction combined with hydrothermal synthesis, and its crystal structure was determined by single-crystal X-ray diffraction analysis (SC-XRD). The results show that the compound crystallizes in the monoclinic space group C2/c and the structure features a three-dimensional framework of [Eu5(PO4)6]∞, with the tunnel filled by K+ ions. The IR spectrum, UV–Vis spectrum and luminescence properties of polycrystalline samples of K3Eu5(PO4)6, annealed at temperatures of 650, 700, 750, 800 and 850 °C, were investigated. Although with a full Eu3+ concentration (9.96 × 1021 ions cm−3), the self-activated phosphor K3Eu5(PO4)6 shows s strong luminescence emission intensity with a quantum yield of 37%. Under near-UV light excitation (393 nm), the series of samples shows the characteristic emissions of Eu3+ ions in the visible region from 575 to 715 nm. The sample sintered at 800 °C gives the strongest emission and its lifetime sintered at 800 °C (1.88 ms) is also the longest of all.

Crystal and molecular structure of Bis(4-amino-3,5,6-trichloropicolinato)-manganese(II) dihydrate

1981 ◽  
Vol 34 (4) ◽  
pp. 891 ◽  
Author(s):  
G Smith ◽  
EJ O'Reilly ◽  
CHL Kennard
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Direct Methods ◽  
Polymer Chains ◽  
Monoclinic Space Group ◽  
Carboxylate Oxygen ◽  
Group 12 ◽  
Distorted Octahedral ◽  
A Cell

The manganese(II) complex [Mn(picl)2,2H2O]n of the herbicide picloram has been prepared and the crystal and molecular structure determined from three-dimensional X-ray data collected by counter methods. The crystals of the complex are monoclinic, space group 12/a with two complex units in a cell of dimensions a 23·052(5), b 13·840(2), c 6·441(1) �, β 98·20(1)�. The structure was solved by direct methods and refined by full matrix least squares to unweighted and weighted Rfactors of 0·035 and 0·038 respectively for 887 'observed' reflections. The polymer is best described as having a centrosymmetric two-molecule unit [Mn-O, 2·162(3), 2·246(3) �] with two oxo bridges between manganese centres through two single carboxylate oxygens of the four substituted picolinate ligands. The two molecules are related by a twofold axis. The units form infinite one-dimensional polymer chains in the c direction through oxo bridges involving one oxygen from the other two picolinate ligands [Mn-Mn 3·636(1)�]. The bis(bidentate)picolinate bites are completed by the pyridlne nitrogens [Mn-N, 2·313(4) �] giving a very distorted octahedral MnO4N2 coordination sphere about each manganese [N-Mn-N', 97.0(3)�; O-Mn-O range, 68·9-168.2(3)�; O-Mn-Nrange, 69·9-138·5(3)�]. The lattice waters are involved in hydrogen-bonding interactions which link the polymer in the a crystallographic direction with the uncoordinated carboxylate oxygen ( O···O,2·824, 2·936 �) and the 4-amino groups from the adjacent picolinate ligand (N· ··0, 2·852, 3·030�).

Synthesis and Crystal Structure of a Fe(II,III) Complex with 2-(4΄-Chlorine-benzoyl)-benzoic acid and 3-(2-Pyridyl)pyrazole

2013 ◽  
Vol 634-638 ◽  
pp. 2592-2595
Author(s):  
Qing Wei Wang ◽  
Ting Feng Lu ◽  
Jia Guo ◽  
Xiu Mei Li
Keyword(s):  
Crystal Structure ◽  
Benzoic Acid ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Organic Complex ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Elemental Analyses ◽  
Metal Organic Complex ◽  
Metal Organic

A new metal-organic complex FeII2FeIII2(cbba)4(L)6 (Hcbba = 2-(4΄-chlorine-benzoyl) benzoic acid, L = 3-(2-pyridyl)pyrazole) 1 has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction, elemental analyses, TG and IR spectroscopy. The compound crystallizes in monoclinic, space group Cc with a = 17.729(5), b = 15.919(5), c = 33.650(5) Å, β = 92.058(5)°, V = 9491(4) Å3, C104H68Cl4Fe4N18O12, Mr = 2126.96, Dc = 1.489 g/cm3, μ(MoKα) = 0.786 mm1, F(000) = 4344, Z = 4, the final R = 0.0559 and wR = 0.1122 for 12093 observed reflections (I > 2(I)).

scholarly journals The reaction of 3,5-diphenyl-1,2-dithiolium-4-olate with aniline: the crystal structure of 1-phenylimino-2-phenylamino-3-phenylindene

1987 ◽  
Vol 65 (12) ◽  
pp. 2830-2833 ◽  
Author(s):  
David M. McKinnon ◽  
Peter D. Clark ◽  
Robert O. Martin ◽  
Louis T. J. Delbaere ◽  
J. Wilson Quail
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

3,5-Diphenyl-1,2-dithiolium-4-olate (1) reacts with aniline to form 1-phenylimino-2-phenylamino-3-phenylindene (3a). Under suitable conditions, 6-phenylbenzo[b]indeno[1,2-e]-1,2-thiazine is also formed. These structures are confirmed by alternative syntheses. The molecular structure of 3a has been determined by single crystal X-ray diffraction. Compound 3a crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 20.777(3) Å, b = 6.130(3) Å, c = 31.327(3) Å, 3 = 99.59(1)°, and Z = 8. The structure was solved by direct methods and refined by least squares to a final R = 0.055. The molecular structure of 3a shows the three phenyl containing substituents to have the planes of their ring systems tilted between 40° and 60° from the plane of the indene system due to steric repulsions.

The Crystal Structure of Acifluorfen {5-[2-Chloro-4-(trifluoromethyl)-phenoxy]-2-nitrobenzoic Acid}

1987 ◽  
Vol 40 (6) ◽  
pp. 1131 ◽  
Author(s):  
CHL Kennard ◽  
G Smith ◽  
T Hari
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Phenyl Ring ◽  
Acid Group ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Carboxylic Acid Group ◽  
X Ray ◽  
Nitrobenzoic Acid ◽  
Cell Dimensions

The crystal structure of the herbicide acifluorfen (5-[(2-chloro-4-trifluoromethyl)]phenoxy-2- nitrobenzoic acid] has been determined by X-ray diffraction and refined to a residual of 0.051for 1124 observed reflections. Crystals are monoclinic, space group C2/c with cell dimensions a 26.848(7), b 8 .O29(2), c 19 .Ol4(6) �, ,R l34.72(2)� and Z 8. The molecules form centrosymmetric hydrogen-bonded cyclic dimers [O---0, 2.637(7) �] with the carboxylic acid group and the phenoxy group synclinally related to the first phenyl ring while the nitro substituent isessentially coplanar with the ring.

Odigitriaite, CsNa5Ca5[Si14B2O38]F2, a new caesium borosilicate mineral from the Darai-Pioz alkaline massif, Tajikistan: Description and crystal structure

2017 ◽  
Vol 81 (1) ◽  
pp. 113-122 ◽  
Author(s):  
Atali A. Agakhanov ◽  
Leonid A. Pautov ◽  
Elena Sokolova ◽  
Frank C. Hawthorne ◽  
Vladimir Yu Karpenko ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Double Layer ◽  
Direct Methods ◽  
Double Layers ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Calculated Density ◽  
X Ray ◽  
Mohs Hardness ◽  
Alkaline Massif

AbstractOdigitriaite, a new Cs, Na, Ca borosilicate mineral, was discovered in moraine adjacent to the Darai-Pioz alkaline massif in the upper reaches of the Darai-Pioz river at the intersection of the Turkestansky, Zeravshansky and Alaisky mountain ridges, Tajikistan. It occurs as irregular thin flakes associated with quartz, pectolite, baratovite, fluorite, pekovite, polylithionite, aegirine, leucosphenite, pyrochlore, neptunite, reedmergnerite, mendeleevite-(Ce), zeravshanite and sokolovaite. It is colourless with a white streak, is translucent and has a vitreous lustre; it does not fluoresce under ultraviolet light. Odigitriaite is brittle with an uneven fracture and a Mohs hardness of 5. The calculated density is 2.80(2) g/cm3. The indices of refraction are α = 1.502, β = 1.564, γ = 1.576; 2Vobs = 46(2)°, dispersion is weak r > v, and there is no pleochroism. The chemical composition is as follows (electron microprobe, H2O calculated from structure): SiO2 55.30, Al2O3 0.09, Y2O3 0.44, MnO 0.94, FeO 0.10, PbO 0.21, K2O 0.01 Cs2O 8.36, B2O3 4.75, H2O 0.37, F 1.74, O = F2 –0.74, total 99.43 wt.%. The empirical formula of odigitriaite is Cs0.90Na5.12Ca4.68Mn0.20Y0.06Fe0.02Pb0.01[Si13.92Al0.03B2.06O38]F1.39(OH)0.62. The end-member formula is CsNa5Ca5[Si14B2O38]F2. The strong reflections in the powder X-ray diffraction pattern are: [(d, Å), (I, %), (hkl)]: 5.45 (25) (1 1 3), 4.66 (33) (3 1 1), 4.40 (26) (0 2 2), 4.10 (36) (3 1 3), 3.95 (25) (3̄ 1 3), 2.85 (31) (2 2 2), 2.68 (40) (0 0 6), 3.62 (45) (0 2 4), 3.35 (100) (2̄ 2 4), 3.31 (30) (3̄ 1 5), 3.25 (35) (4 0 4), 3.04 (60) (4̄ 2 2), 2.925 (22) (4̄ 2 3), 1.813 (23) (9 1 0). Odigitriaite is monoclinic, space group C2/c, a = 16.652(5), b = 9.598 (3), c = 22.120(7) Å, β= 92.875(14)°, V = 3530.9(1.9) Å3, Z = 4. The crystal structure of odigitriaite was solved by direct methods and refined to an R1 value of 2.75% based on single-crystal X-ray data. It is a double-layer sheet-borosilicate mineral; Cs and Na are intercalated within the double-layer sheet, and the double layers are linked by interstitial Ca and Na atoms.

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