Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate

2009 ◽  
Vol 113 (1) ◽  
pp. 353-359 ◽  
Author(s):  
Leonardo Guidoni ◽  
Lorenzo Gontrani ◽  
Luigi Bencivenni ◽  
Claudia Sadun ◽  
Paolo Ballirano
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Determination ◽  
First Principles ◽  
Crystal Structure Determination ◽  
First Principles Calculations ◽  
X Ray

A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes

2018 ◽  
Vol 20 (5) ◽  
pp. 3630-3636 ◽  
Author(s):  
C. Cappuccino ◽  
P. P. Mazzeo ◽  
T. Salzillo ◽  
E. Venuti ◽  
A. Giunchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Molecular Conformation ◽  
Rapid Identification ◽  
Crystal Structure Determination ◽  
X Ray

This work presents a Raman based approach for the rapid identification of the molecular conformation in a series of new 2,3-thienoimide capped quaterthiophenes.

Analysis on Crystal Structure of 7Å-Halloysite

2011 ◽  
Vol 415-417 ◽  
pp. 2206-2214 ◽  
Author(s):  
Hua Li Zhang ◽  
Xin Rong Lei ◽  
Chun Jie Yan ◽  
Hong Quan Wang ◽  
Guo Qi Xiao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Structure Determination ◽  
Structure Refinement ◽  
Crystal Structure Determination ◽  
Single Crystal Sample ◽  
Crystal Sample ◽  
X Ray ◽  
The Ideal

Precise crystal structure determination of the Halloysite is extremely challenging because Halloysite naturally occurs as small cylinders and the ideal single crystal sample is unavailable. The up-to-date ICSD does not have the cystal structure data of Halloysite. With the development of computer science and technologies, the X-ray powder diffraction technologies have been commonly used in the crystal structure determination. This paper attempts to obtain the refined crystal structure of Halloysite by using the X-ray powder diffraction, on the assumption that the Halloysite and Kaolinite have a similar cystal structure, that is, the 1:1 phyllosilicates structure. The structure refinement program Rietica 2010 is used in this paper.

Crystal structure determination of mebendazole form A using high‐resolution synchrotron x‐ray powder diffraction data

2010 ◽  
Vol 99 (4) ◽  
pp. 1734-1744 ◽  
Author(s):  
Fabio Furlan Ferreira ◽  
Selma Gutierrez Antonio ◽  
Paulo César Pires Rosa ◽  
Carlos de Oliveira Paiva‐Santos
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Crystal Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray
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