Powder X-ray diffraction of levothyroxine sodium pentahydrate, C15H10I4NNaO4(H2O)5

2015 ◽  
Vol 30 (4) ◽  
pp. 370-371
Author(s):  
J.A. Kaduk ◽  
K. Zhong ◽  
T.N. Blanton ◽  
S. Gates ◽  
T.G. Fawcett
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Levothyroxine Sodium ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Synchrotron Powder Diffraction

The room-temperature crystal structure of levothyroxine sodium pentahydrate has been refined using synchrotron powder diffraction data. The compound crystallizes in space group P1 (#1) with a = 8.2489(4), b = 9.4868(5), c = 15.8298(6) Å, α = 84.1387(4), β = 83.1560(3), γ = 85.0482(3) deg, V = 1220.071(9) Å3, and Z = 2. Hydrogen atoms (missing from the previously-reported structure) were included.

Rietveld refinement of the ranciéite structure using synchrotron powder diffraction data

2008 ◽  
Vol 23 (1) ◽  
pp. 10-14 ◽  
Author(s):  
Jeffrey E. Post ◽  
Peter J. Heaney ◽  
Andreas Ertl
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Octahedral Sheet ◽  
X Ray ◽  
Synchrotron Powder Diffraction ◽  
The Mean

Rietveld refinement using synchrotron powder X-ray diffraction data of the ranciéite, Ca0.19K0.01(Mn4+0.91◻0.09)O2⋅0.63H2O, crystal structure reveals significant differences from that reported previously. The interlayer H2O molecules occupy sites halfway between the Mn,O octahedral sheets. The Mn sites in the octahedral sheets have 10% vacancies, and the mean Mn–O distance indicates that all Mn is tetravalent (Mn4+). The interlayer Ca cations are located above and below the Mn vacancies and are octahedrally coordinated to three O2 atoms in the octahedral sheet and three H2O molecules in the interlayer.

Powder X-ray diffraction data for dimethylarsinic acid, (CH3)2AsO(OH)

2021 ◽  
pp. 1-6
Author(s):  
Joel W. Reid
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Density Functional ◽  
Dimethylarsinic Acid ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
X Ray ◽  
Synchrotron Powder Diffraction

Synchrotron powder diffraction data is presented for the monoclinic polymorph of dimethylarsinic acid, (CH3)2AsO(OH) (DMAV). Rietveld refinement with GSASII yielded lattice parameters of a = 15.9264(15) Å, b = 6.53999(8) Å, c = 11.3401(9) Å, and β = 125.8546(17)° (Z = 8, space group C2/c). The Rietveld-refined structure was compared with both a density functional theory (DFT)-optimized structure and the published, low-temperature single-crystal structure, and all three structures exhibited excellent agreement. The triclinic polymorph of DMAV was also DFT optimized with CRYSTAL17 to determine the positions of the hydrogen atoms. Monoclinic DMAV forms zigzag chains parallel to the b-axis with adjacent DMAV molecules connected by an O–H⋯O bond, whereas triclinic DMAV forms dimers connected by two O–H⋯O bonds.

X-ray powder diffraction data for compound DyNiSn

1997 ◽  
Vol 12 (3) ◽  
pp. 134-135
Author(s):  
Liangqin Nong ◽  
Lingmin Zeng ◽  
Jianmin Hao
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Unit Cell ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Diffraction Patterns

The compound DyNiSn has been studied by X-ray powder diffraction. The X-ray diffraction patterns for this compound at room temperature are reported. DyNiSn is orthorhombic with lattice parameters a=7.1018(1) Å, b=7.6599(2) Å, c=4.4461(2) Å, space group Pna21 and 4 formula units of DyNiSn in unit cell. The Smith and Snyder Figure-of-Merit F30 for this powder pattern is 26.7(0.0178,63).

X-ray powder diffraction data of lapatinib ditosylate monohydrate

2009 ◽  
Vol 24 (3) ◽  
pp. 250-253 ◽  
Author(s):  
Peter Varlashkin
Keyword(s):  
Breast Cancer ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
X Ray ◽  
Cell Parameters ◽  
Diffraction Structure

The room temperature powder pattern of lapatinib ditosylate monohydrate (active ingredient in Tykerb used to treat refractory breast cancer) was indexed and the cell from the single crystal X-ray diffraction structure was refined using the experimental capillary data. Unit-cell parameters for the orthorhombic compound with space group Pbca refined from powder diffraction data are a=9.6850±0.0009 Å, b=29.364±0.003 Å, and c=30.733±0.003 Å, α=β=γ=90°, z=8, V=8740.1 Å3. Values of 2θ, d, I, and Miller indices are reported.

scholarly journals Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X-ray diffraction data

2018 ◽  
Vol 74 (4) ◽  
pp. 514-517 ◽  
Author(s):  
Dongmin Lee ◽  
Hyeri Bu ◽  
Dohwan Kim ◽  
Jooeun Hyoung ◽  
Seung-Tae Hong
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Wyckoff Position ◽  
Hydrated Calcium

The crystal structure of calcium perchlorate anhydrate was determined from laboratory X-ray powder diffraction data. The title compound was obtained by heating hydrated calcium perchlorate [Ca(ClO4)2·xH2O] at 623 K in air for 12 h. It crystallizes in the orthorhombic space group Pbca and is isotypic with Ca(AlD4)2. The asymmetric unit contains one Ca, two Cl and eight O sites, all on general sites (Wyckoff position 8c). The crystal structure consists of isolated ClO4 − tetrahedra and Ca2+ cations. The Ca2+ cation is coordinated by eight O atoms of eight symmetry-related ClO4 − tetrahedra within a distorted square-antiprismatic environment.

scholarly journals Ab initio and DFT study on Cu (II) complex salicylate derivative

2014 ◽  
Vol 70 (a1) ◽  
pp. C1442-C1442
Author(s):  
Karthikeyan Natarajan ◽  
Sathya Duraisamy ◽  
Sivakumar Kandasamy
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Density Functional ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

X -ray diffraction becomes a routine process these decades for determining crystal structure of the materials. Most of the crystal structures solved nowadays is based on single crystal X-ray diffraction because it solves the crystal and molecular structures from small molecules to macro molecules without much human intervention. However it is difficult to grow single crystals of sufficient size and quality for conventional single-crystal X-ray diffraction studies. In such cases it becomes essential that structural information can be determined from powder diffraction data. With the recent developments in the direct-space approaches for structure solution, ab initio crystal structure analysis of molecular solids can be accomplished from X-ray powder diffraction data. It should be recalled that crystal structure determination from laboratory X-ray powder diffraction data is a far more difficult task than that of its single-crystal counterpart, particularly when the molecule possesses considerable flexibility or there are multiple molecules in the asymmetric unit. Salicylic acid and its derivatives used as an anti-inflammatory drug are known for its numerous medicinal applications. In our study, we synthesized mononuclear copper (II) complex of salicylate derivative. The structural characterization of the prepared compound was carried out using powder X-ray diffraction studies. Crystal structure of the compound has been solved by direct-space approach and refined by a combination of Rietveld method using TOPAS Academic V4.1. Density Functional Theory (DFT) calculations have to be carried in the solid state for the compound using GaussianW9.0 in the frame work of a generalized-gradient approximation (GGA). The geometry optimization was to be performed using B3LYP density functional theory. The atomic coordinates were taken from the final X-ray refinement cycle.

The disordered structure of tetraferrocenyl-[3]-cumulene, (Fc)2C=C=C=C(Fc)2, by simulated annealing using synchrotron powder diffraction data

2000 ◽  
Vol 33 (5) ◽  
pp. 1199-1207 ◽  
Author(s):  
Robert E. Dinnebier ◽  
Manuela Schweiger ◽  
Benno Bildstein ◽  
Kenneth Shankland ◽  
William I. F. David ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Simulated Annealing ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Rietveld Method ◽  
Rigid Bodies ◽  
Temperature Phase ◽  
Powder Diffraction Data ◽  
Synchrotron Powder Diffraction

In the molecular structure of tetraferrocenyl-[3]-cumulene, (Fc)2C=C=C=C(Fc)2, four ferrocene molecules are connectedviaa linear bridge consisting of four carbon atoms. At room temperature, the crystal structure has space groupP21/a(Z= 1) witha= 13.104 (5),b= 6.121 (2),c= 11.194 (4) Å, β = 114.922 (1)° andV= 814.3 (8) Å3. A phase transition during cooling was not observed from room temperature to 75 K. From high-resolution X-ray powder diffraction data, the structure of the room-temperature phase was solved by the method of simulated annealing and refined by the Rietveld method using rigid bodies and restraints. The crystal structure was found to be highly disordered with the molecules occupying two orientations with equal probability and a 50% occupancy of the carbon atoms in the cumulene bridge. The disorder could be modelled by stacking faults in ordered structures. In contrast to other compounds of this class, the ferrocenyl groups are in asynrather than in an up–down conformation with respect to the cumulene bridge.

X-RAY DIFFRACTION STUDY ON THE CRYSTAL STRUCTURE OF Sm1+xBa2−xCu3O7−y

1988 ◽  
Vol 02 (02) ◽  
pp. 583-588 ◽  
Author(s):  
H. ASANO ◽  
Y. YOKOYAMA ◽  
M. NISHINO ◽  
H. KATOH ◽  
H. AKINAGA ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Diffraction Study ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Analysis ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Changes

Crystal structures in solid solution of Sm 1+x Ba 2−x Cu 3 O 7−y (X = 0 - 0.4) have been investigated by Rietveld analysis of X-ray powder diffraction data. The structure changes from orthorhombic to tetragonal at x=0.2. With the increase of x, Tc decreases monotonically from 90 K and the compound becomes semiconducting at x=0.4.

X-ray diffraction powder data for Schlippe's salt Na3SbS4·9H2O

1993 ◽  
Vol 8 (1) ◽  
pp. 61-64
Author(s):  
Zhu Jinghuan ◽  
N. A. Raftery ◽  
D. W. Field
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Room Temperature ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray

Schlippe's salt (sodium thioantimonate nonahydrate—Na3SbS4·9H2O) has been investigated by means of X-ray powder diffraction at room temperature. The indexed X-ray powder diffraction data are presented.

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