Crystal structure of (±)-2-[4-(4-chlorophenoxymethyl)phenoxy]propionic acid

1982 ◽  
Vol 35 (10) ◽  
pp. 2151 ◽  
Author(s):  
G Smith ◽  
CHL Kennard ◽  
WL Duax ◽  
DC Swenson
Keyword(s):  
Crystal Structure ◽  
Propionic Acid ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Direct Methods ◽  
Side Chain ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonded

The crystal structure of (�)-2-[4-(4-chlorophenoxymethyl)phenoxy]propionic acid has been determined by direct methods using three-dimensional X-ray diffraction data. The crystals are triclinic, P1, Z 2, a 9.345(2), b 12,602(2), c 6.741(1) �, α 101.37(1), β 97.42(1), γ 101.75(1)�. The structure refined to give a final R 0.084 for 2172 observed reflections. The acid molecules form centrosymmetric hydrogen bonded cyclic dimers [O. . .O,2.619(4) �] about a centre of symmetry in the cell. The oxopropionic acid side chain has a synplanar-synplanar (carbonyl) conformation while the planar p-chlorophenoxymethyl substituent in the p-position has a synclinal orientation relative to the primary phenoxy residue.

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 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.

The crystal structure of gersdorffite (III), a distorted and disordered pyrite structure

1968 ◽  
Vol 36 (283) ◽  
pp. 940-947 ◽  
Author(s):  
P. Bayliss ◽  
N. C. Stephenson
Keyword(s):  
Crystal Structure ◽  
Metal Atom ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Partially Ordered ◽  
The Ideal

SummaryThe crystal structure of gersdorffite (III) has been examined with three-dimensional Weissenberg X-ray diffraction data. The unit cell is isometric with a 5·6849 ± 0·0003 Å, space group PI, and four formula units per cell. This structure has the sulphur and arsenic atoms equally distributed over the non-metal atom sites of pyrite. All atoms show significant random displacements from the ideal pyrite positions to produce triclinic symmetry, which serves to distinguish this mineral from a disordered cubic gersdorffite (II) and a partially ordered cubic gersdorffite (I). Factors responsible for the atomic distortions are discussed.

Crystal structure of cis-Tetracarbonylbis(chloromercury)iron

1976 ◽  
Vol 29 (9) ◽  
pp. 1905 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
SB Wild
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Diffraction Data ◽  
Title Compound ◽  
Direct Methods ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Independent Molecules

The crystal structure of the title compound has been determined by direct methods from X-ray diffraction data and refined by least squares to a residual of 0.071 for 2647 'observed' reflections. Crystals are monoclinic, C2/c, a = 36.81(1), b = 11.181(2), c = 20.369(5) �, β = 95.28(3)�, Z = 32. There are four independent molecules in the asymmetric unit, all with the cis disposition of ligands (<Fe-Hg), 2.498 �; <Hg-Fe-Hg), 80.9�); in one of the molecules one of the carbonyl sites is occupied by a more substantial moiety, possibly a result of partial occupancy of HgCl as a result of disorder or decomposition.

The crystal structure of, and the bismuth-copper distribution in synthetic cuprobisrauthite

1975 ◽  
Vol 142 (3-4) ◽  
Author(s):  
T. Ozawa ◽  
W. Nowacki
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Copper Distribution

AbstractThe crystal structure of synthetic cuprobismuthite has been determined using three-dimensional x-ray diffraction data. The space group isAll atoms he on mirror planes of the space group at

Crystal structure of 2-Methyl-2-(2,4,5-trichlorophenoxy)propionic acid

1982 ◽  
Vol 35 (10) ◽  
pp. 2145
Author(s):  
CHL Kennard ◽  
G Smith ◽  
WL Duax ◽  
DC Swenson
Keyword(s):  
Crystal Structure ◽  
Propionic Acid ◽  
Direct Methods ◽  
Chain Conformation ◽  
Side Chain ◽  
Acid Form ◽  
Side Chain Conformation ◽  
Phenoxyacetic Acids ◽  
Hydrogen Bonded

The crystal structure of 2-methyl-2-(2,4,5-trichlorophenoxy)propionic acid was determined. C10H9Cl3O3, Mv 283.5, triclinic, P1, a 9.859(2), b 11.542(2), c 6.247(1) �, α(100.13(2), β 97.26(2), γ 114.68(2)�, pc 1.52 g cm-3, Z 2, F(000) 288, μ (CuKα) 66.1 cm-1. It was solved by direct methods and refined to a final R of 0.051 for 1249 observed reflections. The molecules of the acid form the usual hydrogen bonded cyclic dimers [O. . .O,2.638(5) �] and have the synplanar-synplanar (carbonyl) side-chain conformation common to the phenoxyacetic acids and 2-phenoxypropionic acids but different from previous determinations of phenoxyisobutyric acid analogues.

Crystal structure of low-cristobalite-type Al0.5Ga0.5PO4: A combined Rietveld refinement of neutron and X-ray diffraction data

2005 ◽  
Vol 20 (3) ◽  
pp. 207-211 ◽  
Author(s):  
S. N. Achary ◽  
A. K. Tyagi ◽  
S. K. Kulshreshtha ◽  
O. D. Jayakumar ◽  
P. S. R. Krishna ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Crystal Structure Analysis ◽  
Tetrahedral Coordination ◽  
X Ray Diffraction ◽  
Rietveld Refinements ◽  
X Ray ◽  
Cell Parameters ◽  
Bond Lengths

The low-cristobalite-type modification of Al0.5Ga0.5PO4 is prepared by annealing the amorphous precipitate of stoichiometric phosphate at 1300 °C. The phase purity of the sample is ascertained by powder X-ray diffraction. The crystal structure is refined by Rietveld refinements of the neutron and X-ray diffraction data of the polycrystalline powder. This compound crystallizes in an orthorhombic lattice with unit cell parameters, a=7.0295(8), b=7.0132(8), and c=6.9187(4) Å, V=341.08(6) Å3, Z=4 (Space group C 2221, No. 20). The crystal structure analysis reveals the random distribution of the Al3+ and Ga3+ having tetrahedral coordination with typical M–O (M=Al3+:Ga3+) bond lengths as 1.74 Å. Similarly, the P5+ have tetrahedral coordination with typical P–O bond lengths 1.52–1.54 Å. The Mo4 and PO4 tetraheda are linked by common corners forming a three-dimensional framework lattice. The details of the crystal structure are presented in this paper.

The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3

2019 ◽  
Vol 234 (6) ◽  
pp. 379-382
Author(s):  
Natalia V. Zubkova ◽  
Igor V. Pekov ◽  
Evgeny V. Sereda ◽  
Vasiliy O. Yapaskurt ◽  
Dmitry Yu. Pushcharovsky
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Direct Methods ◽  
X Ray Diffraction ◽  
X Ray

Abstract The crystal structure of hibbingite, natural γ-Fe2+2Cl(OH)3, a mineral of the atacamite group, was studied on a sample from the Oktyabr’sky mine, Norilsk district, Siberia, Russia. The structure was solved by direct methods based on single crystal X-ray diffraction data and refined to R=2.07% [520 reflections with I>2σ(I)]. The mineral is isostructural with atacamite and is orthorhombic, Pnma, a=6.3373(2), b=6.9892(2), c=9.3457(3) Å, V=413.95(3) Å3, Z=4. The structure contains Fe(1)(OH)4Cl2 octahedra which share Cl–O(1) edges to form chains running along the b axis and cross-linked by the chains of Fe(2)(OH)5Cl octahedra sharing O(2)–O(2) edges and running along the a axis.

The crystal structure of schairerite and its relationship to sulphohalite

1975 ◽  
Vol 40 (310) ◽  
pp. 131-139 ◽  
Author(s):  
L. Fanfani ◽  
A. Nunzi ◽  
P. F. Zanazzi ◽  
A. R. Zanzari ◽  
C. Sabelli
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Hexagonal Lattice ◽  
Three Dimensional ◽  
Chemical Formula ◽  
X Ray Diffraction ◽  
Cell Content ◽  
X Ray ◽  
Structural Framework ◽  
Unequal Number

SummaryThe crystal structure of schairerite from Searles Lake, California, has been determined employing X-ray diffraction data collected on a single-crystal diffractometer. The crystal structure was refined by least-squares methods employing isotropic thermal parameters to a final R index of 0·07 for 2536 independent observed reflections. The cell content is 3[Na21(SO4)7F6Cl]. The space group is P31m with a 12·197 A and c 19·259 Å. Schairerite exhibits a marked sub-cell (a 7·042 Å, the same c axis and P3m1 symmetry), which may be related to the unit cell of sulphohalite when described in a hexagonal lattice.The crystal structure of schairerite may be considered as consisting of seven sheets of Na+ ions perpendicular to the c axis. These sheets are connected to each other .building up a three-dimensional framework. The Na+ ions in these sheets are arranged in an array built up of hexagons and triangles. Sulphur atoms lie in the sheets at the centres of each hexagon, the halogen atoms lying between the sheets midway between the centres of two triangles. A comparison with sulphohalite shows that the close lattice analogies may be related to a similar atomic arrangement. Apart from the differences in chemical formula (F:C1 ratio 1:1 in sulphohalite), the main difference in the structural framework consists of the unequal number of Na+ sheets (six in sulphohalite) and in the SO42− tetrahedra orientation.

The crystal structure of galeite, Na15(SO4)5F4Cl

1975 ◽  
Vol 40 (312) ◽  
pp. 357-361 ◽  
Author(s):  
L. Fanfani ◽  
A. Nunzi ◽  
P. F. Zanazzi ◽  
A. R. Zanzari
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Diffraction Data ◽  
Three Dimensional ◽  
Thermal Parameters ◽  
X Ray Diffraction ◽  
Cell Content ◽  
X Ray ◽  
Structure Factors

SummaryThe crystal structure of galeite from Searles Lake (California) has been determined by means of X-ray diffraction data on a single crystal. A possible structure was derived from that of schairerite on the basis of chemical and lattice analogies and was confirmed by comparison of the observed diffractometric structure factors with the calculated ones. The refinement was performed by least-squares methods employing isotropic thermal parameters and assuming that atoms related by translational pseudosymmetry exhibit equal thermal parameters. The final R value is 0·09. The cell content is 3[Na15(SO4)5F4Cl]; the space group is P31m The lattice dimensions are a 12·197(4)Å, c 13·955(10) Å The marked subcell has P3m1 symmetry and a 7·042Å, c 13·955 Å. The crystal structure of galeite consists of a three-dimensional framework, formed by coordination octahedra around Na+ ions, including tetrahedral holes with sulphur atoms at the centres. The three-dimensional framework can be considered built up by five octahedral sheets (seven sheets can be recognized in schairerite and six in sulphohalite). The very close analogies occurring in the structures of galeite and schairerite are discussed.

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