Crystal Structure of Levofloxacin Anhydrates: A High-Temperature Powder X-ray Diffraction Study Versus Crystal Structure Prediction

2018 ◽  
Vol 18 (6) ◽  
pp. 3558-3568 ◽  
Author(s):  
Jennifer T. J. Freitas ◽  
Cristiane C. de Melo ◽  
Olímpia M. M. S. Viana ◽  
Fabio F. Ferreira ◽  
Antonio C. Doriguetto
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Diffraction Study ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Versus Crystal

scholarly journals Crystal structure and high temperature X-ray diffraction study of thermoelectric chimney-ladder FeGe (γ ≈ 1.52)

2020 ◽  
Vol 846 ◽  
pp. 155696
Author(s):  
Sylvain Le Tonquesse ◽  
Christopher Hassam ◽  
Yuichi Michiue ◽  
Yoshitaka Matsushita ◽  
Mathieu Pasturel ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
X Ray

Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction

2004 ◽  
Vol 126 (22) ◽  
pp. 7071-7081 ◽  
Author(s):  
Maryjane Tremayne ◽  
Leanne Grice ◽  
James C. Pyatt ◽  
Colin C. Seaton ◽  
Benson M. Kariuki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Surface Induced Phenytoin Polymorph. 1. Full Structure Solution by Combining Grazing Incidence X-ray Diffraction and Crystal Structure Prediction

2019 ◽  
Vol 19 (11) ◽  
pp. 6058-6066 ◽  
Author(s):  
Doris E. Braun ◽  
Arianna Rivalta ◽  
Andrea Giunchi ◽  
Natalia Bedoya-Martinez ◽  
Benedikt Schrode ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Prediction ◽  
Grazing Incidence ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Solution ◽  
Full Structure

Structural investigation ofN,N′-methylenebisacrylamideviaX-ray diffraction assisted by crystal structure prediction

2015 ◽  
Vol 48 (2) ◽  
pp. 550-557 ◽  
Author(s):  
Claudia Graiff ◽  
Daniele Pontiroli ◽  
Laura Bergamonti ◽  
Chiara Cavallari ◽  
Pier Paolo Lottici ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Structure Prediction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Lattice Energy ◽  
Strong Interactions ◽  
Crystal Structure Prediction ◽  
X Ray Diffraction ◽  
X Ray

The crystal structure ofN,N′-methylenebisacrylamide was determined through the geometry optimization of the molecular unit with density functional theory and conformational analysis, and then through the calculation of the packingviaa crystal structure prediction protocol, based on lattice energy minimization. All the calculated structures were ranked, comparing their powder pattern with the laboratory low-quality X-ray diffraction data. Rietveld refinement of the best three proposed structures allowed the most probable crystal arrangement of the molecules to be obtained. This approach was essential for disentangling the twinning problems affecting the single-crystal X-ray diffraction data, collected on samples obtainedviarecrystallization of powder, which definitely confirmed the predicted model. It was found thatN,N′-methylenebisacrylamide shows a monoclinic structure in the space groupC2/c, with lattice parametersa= 17.822 (12),b= 4.850 (3),c= 19.783 (14) Å, β = 102.370 (9)°,V= 1670 (2) Å3. Two strong interactions between the amide protons and the carbonyl groups of neighbouring molecules were found along thebaxis, determining the crystal growth in the form of wires in this direction. This work provides a further example of how computational methods may help to investigate low-quality molecular crystals with standard diffraction techniques.

A high-temperature X-ray diffraction study of the NiO–Li2O system

1971 ◽  
Vol 4 (4) ◽  
pp. 293-297 ◽  
Author(s):  
C. J. Toussaint
Keyword(s):  
Crystal Structure ◽  
Phase Diagram ◽  
Thermal Expansion ◽  
High Temperature ◽  
Transition Temperature ◽  
Diffraction Study ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystallographic Study

A crystallographic study of the system Ni2+ 1−2x Ni3+ x Li+ x O has been carried out. The crystal structure of the material in the range 0≤x≤0.4 at room temperature and up to 1000°C has been studied. The principal coefficients of thermal expansion and the phase diagram are given. The structural rhombohedral → face-centred cubic transition temperature of NiO has been determined.

scholarly journals Batisite, Na2BaTi2(Si4O12)O2, from Inagli massif, Aldan, Russia: crystal-structure refinement and high-temperature X-ray diffraction study

2017 ◽  
Vol 111 (6) ◽  
pp. 843-851
Author(s):  
Andrey A. Zolotarev ◽  
Elena S. Zhitova ◽  
Faina A. Gabdrakhmanova ◽  
Maria G. Krzhizhanovskaya ◽  
Anatoly A. Zolotarev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Diffraction Study ◽  
Structure Refinement ◽  
Crystal Structure Refinement ◽  
X Ray Diffraction ◽  
X Ray

Evolution of crystal structure in high-entropy AlCoCrFeNi alloy: An in situ high-temperature X-ray diffraction study

2021 ◽  
Vol 861 ◽  
pp. 158562
Author(s):  
A.S. Rogachev ◽  
D.Yu. Kovalev ◽  
N.A. Kochetov ◽  
A.S. Shchukin ◽  
S.G. Vadchenko
Keyword(s):  
Crystal Structure ◽  
High Temperature ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Entropy
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