The chemical reactivity and molecular structure of 4,6-Dinitro-2-(2,4,6-trinitrophenyl) benzotriazole 1-oxide. A new heterocyclic super-electrophile

1983 ◽  
Vol 36 (9) ◽  
pp. 1843 ◽  
Author(s):  
RA Renfrow ◽  
MJ Strauss ◽  
S Cohan ◽  
E Buncel
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Chemical Reactivity ◽  
Three Dimensional ◽  
Orthorhombic System ◽  
Space Group ◽  
X Ray ◽  
A Cell

The first preparation of the title compound (3) is reported and its reactivity with nucleophiles examined. Attack occurs at both the benzotriazole and the picryl ring moieties, the former process giving rise to spectrally observable Meisenheimer type σ-complexes, the latter to displacement. The results allow comparison to be drawn with the behaviour of 4,6-dinitrobenzofuroxan, which also acts as a super-electrophile. The structure of (3) has been determined from three-dimensional X-ray data collected from a single crystal. The material crystallized in space group Pbca of the orthorhombic system with eight molecules in a cell of dimensions a 16.050, b 11.478, c 17.823 A; V 3283.5 �3.

Crystal structure of biphenylenyliodonium[bis(phenylsulphonyl)] methylsulphonylmethylide, C28H21IO6S3

1994 ◽  
Vol 209 (6) ◽  
Author(s):  
A. P. Bozopoulos ◽  
C. A. Kavounis ◽  
G. A. Stergioudis ◽  
P. J. Rentzeperis ◽  
A. Varvoglis
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Computer Controlled

AbstractThe crystal and molecular structure of the title compound (BPIS hereafter) has been determined from three-dimensional X-ray data, measured on a computer-controlled STOE AED 2 diffractometer. The structure is triclinic Space groupThe structure was solved by Patterson and Fourier syntheses and refined by least-squares calculations to a finalTwo I-C

scholarly journals X-Ray Single Crystal Structural Analysis of Magnetically Oriented Microcrystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C1138-C1138
Author(s):  
Chiaki Tsuboi ◽  
Kazuki Aburaya ◽  
Shingo Higuchi ◽  
Fumiko Kimura ◽  
Masataka Maeyama ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Three Dimensional ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Data Set ◽  
Uv Curable ◽  
X Ray

We have developed magnetically oriented microcrystal array (MOMA) technique that enables single crystal X-ray diffraction analyses from microcrystalline powder. In this method, microcrystals suspended in a UV-curable monomer matrix are there-dimensionally aligned by special rotating magnetic field, followed by consolidation of the matrix by photopolymerization. From thus achieved MOMAs, we have been succeeded in crystal structure analysis for some substances [1, 2]. Though MOMA method is an effective technique, it has some problems as follows: in a MOMA, the alignment is deteriorated during the consolidation process. In addition, the sample microcrystals cannot be recovered from a MOMA. To overcome these problems, we performed an in-situ X-ray diffraction measurement using a three-dimensional magnetically oriented microcrystal suspension (3D MOMS) of L-alanine. An experimental setting of the in-situ X-ray measurement of MOMS is schematically shown in the figure. L-alanine microcrystal suspension was poured into a glass capillary and placed on the rotating unit equipped with a pair of neodymium magnets. Rotating X-ray chopper with 10°-slits was placed between the collimator and the suspension. By using this chopper, it was possible to expose the X-ray only when the rotating MOMS makes a specific direction with respect to the impinging X-ray. This has the same effect as the omega oscillation in conventional single crystal measurement. A total of 22 XRD images of 10° increments from 0° to 220° were obtained. The data set was processed by using conventional software to obtain three-dimensional molecular structure of L-alanine. The structure is in good agreement with that reported for the single crystal. R1 and wR2 were 6.53 and 17.4 %, respectively. RMSD value between the determined molecular structure and the reported one was 0.0045 Å. From this result, we conclude that this method can be effective and practical to be used widely for crystal structure analyses.

scholarly journals Synthesis, characterization and single crystal X-ray analysis of azobenzene-4, 4′-dicarbonyl chloride

2018 ◽  
Vol 6 (2) ◽  
pp. 132-136
Author(s):  
Pramod Kumar Yadav
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Molecular Aggregation ◽  
X Ray Diffraction ◽  
Secondary Interaction ◽  
Triclinic Crystal System ◽  
X Ray

The title compound azobenzene-4, 4′-dicarbonyl chloride has been synthesized in distilled dichlomethane and characterized by elemental analysis (C, H, N), IR and NMR (1H & 13C) studies. The crystal and molecular structure was further confirmed using single crystal X-ray diffraction analysis. It was crystallized in triclinic crystal system with space group P-1. The centrosymmetrically related molecules held together via C–H---O secondary interaction result in molecular aggregation of the compound.  Int. J. Appl. Sci. Biotechnol. Vol 6(2): 132-136

CaPtIn4 – an intergrowth variant of CaPtIn2 and indium slabs

2019 ◽  
Vol 74 (9) ◽  
pp. 693-698 ◽  
Author(s):  
Birgit Heying ◽  
Jutta Kösters ◽  
Rainer Pöttgen
Keyword(s):  
Intermetallic Compound ◽  
Single Crystal ◽  
Peritectic Reaction ◽  
Three Dimensional ◽  
Type Structure ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Indium Metal

AbstractThe indium-rich intermetallic compound CaPtIn4 is formed in a peritectic reaction of CaPtIn2 and indium metal at T = 670 K (14 days annealing). CaPtIn4 crystallizes with the YNiAl4-type structure, space group Cmcm, which was refined from single crystal X-ray diffractometer data: a = 446.3(5), b = 1659.50(18), c = 756.8(8) pm, wR2 = 0.0646, 640 F2 values and 24 variables. Geometrically one can describe the CaPtIn4 structure as an intergrowth variant of CaPtIn2 (MgCuAl2 type) and indium slabs. The three-dimensional [PtIn4] polyanionic network shows short Pt–In distances of 269–280 pm and a broader range of In–In distances (304–378 pm) within substantially distorted In@In8 cubes.

Studies of the rhenium-oxygen bond. III. The crystal and molecular structure of 1-oxo-6-ethoxo-2,4-dichloro-3,5-dipyridinerhenium(V)

1977 ◽  
Vol 55 (2) ◽  
pp. 333-339 ◽  
Author(s):  
Colin James Lyne Lock ◽  
Graham Turner
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Dominant Factor ◽  
X Ray Diffraction ◽  
Rhenium Atom ◽  
Full Matrix ◽  
X Ray ◽  
Oxygen Bond

The crystal and molecular structure of the title compound has been examined by single crystal X-ray diffraction. The crystals are monoclinic with a = 28.045(10), b = 8.766(3), c = 12.376(5) Å, β = 91.14(3)°. The space group is C2/c and there are eight molecules per unit cell. A total of 5053 independent reflections, of which 2860 were observed, were examined on a Syntex [Formula: see text] diffractometer. The structure was refined by full matrix least squares to an R2 value of 0.0449. The ligands form a very rough octahedron around the rhenium atom with Re—Cl(1), 2.441(3); Re—Cl(2), 2.366(3), Re—O(1), 1.684(7); Re—O(2), 1.896(6); Re—N(1), 2.144(7); Re—N(2), 2.132(7) Å. The pyridine rings are a dominant factor in determining the details of the molecular structure.

Crystal and Molecular Structure of 3-Iodo-2-propynyl-N-butylcarbamate

1997 ◽  
Vol 52 (2) ◽  
pp. 256-258 ◽  
Author(s):  
Evgeni V. Avtomonov ◽  
Rainer Grüning ◽  
Jörg Lorberth
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Dimensional Network ◽  
Carbamate Group ◽  
Oxygen Atoms

Abstract The crystal structure of the title compound has been determined by X-ray diffraction methods. Due to the Lewis acidic character of the iodine substituent a “zig-zag” chain is formed via intermolecular interactions (2.933(4) A) between iodine and oxygen atoms of theocarbamate moiety. A three-dimensional network is formed through hydrogen-bridging (2.04 A) between NH-groups and the oxygen atoms of the neighbouring carbamate group of the next molecule.

Structure of the 1-Ethyl-3-methyl-1-alumina-indane Dimer, [C2H5(O-C6H4CH(CH3)CH2)Al]2

1979 ◽  
Vol 34 (9) ◽  
pp. 1293-1297 ◽  
Author(s):  
David J. Brauer ◽  
Carl Krüger
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
R Value

Abstract The molecular structure of the 1-ethyl-3-methyl-1-alumina-indane dimer has been determined from single crystal X-ray data collected by counter methods. The compound crystallizes in the monoclinic space group C2h5-P21/c with a = 14.621(2), b = 8.3967(3), c = 8.7516(5) Å, β = 107.998(4)°, Z = 2 and dc = 1.15 gem-3 . Refinement converged with an R value of 0.037 for the 1836 reflections with I > 3 σ (I). The crystals are composed of discrete dimeric molecules possessing crystallographic 1̄ (Ci) symmetry. Each Al atom bonds to an ethyl C atom, 1.964(2) Å, as well as to alkyl 1.974(2) and aryl 2.168(1) Å C atoms of one monomer and, surprisingly, to the aryl C atom 2.104(1) Å, of the inversion related monomer. The Al-Al′ distance in the dimers is 2.6639(7) Å.

Rare Earth-rich Cadmium Compounds RE4TCd (T = Ni, Pd, Ir, Pt)

2008 ◽  
Vol 63 (9) ◽  
pp. 1127-1130 ◽  
Author(s):  
Falko M. Schappacher ◽  
Ute Ch. Rodewald ◽  
Rainer Pöttgen
Keyword(s):  
Rare Earth ◽  
Transition Metal ◽  
Single Crystal ◽  
Intermetallic Compounds ◽  
Three Dimensional ◽  
Type Structure ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Cadmium Compounds

New intermetallic compounds RE4TCd (RE = Y, La-Nd, Sm, Gd-Tm, Lu; T = Ni, Pd, Ir, Pt) were synthesized by melting of the elements in sealed tantalum tubes in a highfrequency furnace. They crystallize with the Gd4RhIn-type structure, space group F 4̄3m, Z = 16. The four gadolinium compounds were characterized by single crystal X-ray diffractometer data: a = 1361.7(1) pm, wR2 = 0.062, 456 F2 values, 19 variables for Gd4NiCd; a = 1382.1(2) pm, wR2 = 0.077, 451 F2 values, 19 variables for Gd4PdCd; a = 1363.6(2) pm, wR2 = 0.045, 494 F2 values, 19 variables for Gd4IrCd; a = 1379.0(1) pm, wR2 = 0.045, 448 F2 values, 19 variables for Gd4PtCd. The rare earth atoms build up transition metal-centered trigonal prisms which are condensed via common corners and edges, leading to three-dimensional adamantane-related networks. The cadmium atoms form Cd4 tetrahedra which fill voids left in the prisms’ network.

scholarly journals Metallorganische Verbindungen der Lanthanoide, 41 [1]. Die Kristall-und Molekülstruktur von (C5Me5)2HoCl(THF) / Organometallic Compounds of the Lanthanides, 41 [1]. The Crystal and Molecular Structure of (C5Me5)2HoCl(THF)

1988 ◽  
Vol 43 (3) ◽  
pp. 323-327 ◽  
Author(s):  
H. Schumann ◽  
J. Loebel ◽  
D. van der Helm ◽  
M. B. Hossain
Keyword(s):  
Molecular Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Organometallic Compounds ◽  
Asymmetric Unit ◽  
Space Group ◽  
X Ray ◽  
Independent Molecules

The title compound (1) is obtained as brownish crystals by reaction of HOCl3 with NaC5Me5 in tetrahydrofuran. The structure of 1, which has two slightly different independent molecules per asymmetric unit, has been elucidated by X-ray analysis. The crystals are triclinic with a = 1686.2(8) pm, b = 1816(1) pm, c = 846.5(4) pm, α = 92.02(7)°, β = 92.47(9)°, γ = 63.21(5)°, space group P1̄, D(calcd) = 1.560 g/cm3, and R = 0.0286, for 6219 observed reflections with I > 3σ(I).

Structure and magnetism in a hydroxy bridged binuclear copper(II) system with a "tunable" binuclear centre

1983 ◽  
Vol 61 (3) ◽  
pp. 579-583 ◽  
Author(s):  
Laurence K. Thompson
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Coordination Geometry ◽  
Antiferromagnetic Exchange ◽  
X Ray Diffraction ◽  
Binuclear Copper ◽  
Space Group ◽  
X Ray ◽  
Oxygen Bridge ◽  
Copper Coordination

The molecular structure of [Cu2(PAP)(OH)(IO3)3]•4H2O (PAP = 1,4-di(2′-pyridyl)aminophthalazine) has been determined by single crystal X-ray diffraction. [Cu2(PAP)(OH)(IO3)3]•4H2O belongs to the space group P21/c with a = 7.266(1), b = 15.269(1), c = 25.870(1) Å, β = 96.40(I)°, V = 2852.2 Å3, Z = 4. The copper coordination geometry lies between a square pyramid and a trigonal bipyramid and the two copper(II) centres are bridged by three groups: N2 (phthalazine), hydroxide, and bidentate iodate, in a structure which is analogous to that reported for [Cu2(PAP)(OH)Cl3]•1.5H2O. Replacing the chlorine bridge by iodate has the effect of forcing the two metal centres further apart, thus creating a larger Cu—O—Cu bridge angle. This increase in oxygen bridge angle (101° to 114°) is also reflected in the enhanced antiferromagnetic exchange (−2J(Cl) = 201 cm−1, −2J(IO3) = 335 cm−1). Other groups of varying size (e.g. Br, NO3, SO4) can act as bridges between the two copper centres in systems of this sort with the resultant variation in copper–copper separation and oxygen bridge angle.

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