Structure determination of β-Pb2ZnF6 by coupling multinuclear solid state NMR, powder XRD and ab initio calculations

2008 ◽  
pp. 6150 ◽  
Author(s):  
Charlotte Martineau ◽  
Franck Fayon ◽  
Christophe Legein ◽  
Jean-Yves Buzaré ◽  
Monique Body ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd

scholarly journals Structure Determination of Molecular Solids from Powder X-ray Diffraction Data

2014 ◽  
Vol 70 (a1) ◽  
pp. C1557-C1557
Author(s):  
Kenneth Harris
Keyword(s):  
Solid State ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Structural Information ◽  
Powder Xrd ◽  
Computational Techniques ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray

Structure determination of organic molecular solids from powder X-ray diffraction (XRD) data [1] is nowadays carried out extensively by researchers in both academia and industry, and the development of new methodology in this field has made particularly significant impact in the pharmaceuticals industry within the last 20 years or so. However, although software for carrying out each stage of the procedure for structure determination from powder XRD data is now readily accessible and relatively straightforward to use, it is essential that the results from such structure determination calculations are subjected to careful scrutiny to confirm that the final structure obtained is actually correct. In this regard, it can be particularly advantageous to augment the analysis of the powder XRD data and to assist the scrutiny of the structural results by considering complementary structural information derived from other experimental and computational techniques. Techniques that can be particularly valuable in this regard include solid-state NMR spectroscopy, energy calculations (either on individual molecules or periodic crystal structures), vibrational spectroscopies, and techniques of thermal analysis (e.g. DSC and TGA). The lecture will give an overview of the current "state of the art" in the structure determination of organic materials from powder XRD data, giving emphasis [2,3] to the opportunities to enhance the structure determination process by making use of information derived from other experimental (especially solid-state NMR) and computational techniques. Recent results will be presented, with emphasis on raising issues of relevance to research on pharmaceutical materials.

Structure determination of the theophylline–nicotinamide cocrystal: a combined powder XRD, 1D solid-state NMR, and theoretical calculation study

CrystEngComm ◽  
2014 ◽  
Vol 16 (15) ◽  
pp. 3141-3147 ◽  
Author(s):  
Ping Li ◽  
Yueying Chu ◽  
Lin Wang ◽  
Robert M. Wenslow ◽  
Kaichao Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Theoretical Calculation ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Xrd ◽  
First Time

The crystal structure of the theophylline–nicotinamide cocrystal is determined for the first time by using a combined multi-technique approach.

Solid-State NMR Structure Determination of Whole Anchoring Threads from the Blue Mussel Mytilus edulis

2012 ◽  
Vol 14 (1) ◽  
pp. 132-141 ◽  
Author(s):  
Alexandre A. Arnold ◽  
Frédéric Byette ◽  
Marc-Olivier Séguin-Heine ◽  
André LeBlanc ◽  
Lekha Sleno ◽  
...  
Keyword(s):  
Solid State ◽  
Mytilus Edulis ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Blue Mussel ◽  
Nmr Structure ◽  
Nmr Structure Determination

scholarly journals Multidimensional high-resolution solid-state NMR for the structure determination of ^C/^N-labeled biomolecules

2000 ◽  
Vol 40 (supplement) ◽  
pp. S174
Author(s):  
Y. Todokoro ◽  
H. Yanagishita ◽  
T. Fujiwara ◽  
H. Akutsu
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Structure Determination ◽  
Solid State Nmr

scholarly journals 3D structure determination of amyloid fibrils using solid-state NMR spectroscopy

Methods ◽  
2018 ◽  
Vol 138-139 ◽  
pp. 26-38 ◽  
Author(s):  
Antoine Loquet ◽  
Nadia El Mammeri ◽  
Jan Stanek ◽  
Mélanie Berbon ◽  
Benjamin Bardiaux ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Amyloid Fibrils ◽  
3D Structure ◽  
Solid State Nmr Spectroscopy ◽  
3D Structure Determination

Structure determination of supra-molecular assemblies by solid-state NMR: Practical considerations

2018 ◽  
Vol 109 ◽  
pp. 51-78 ◽  
Author(s):  
Jean-Philippe Demers ◽  
Pascal Fricke ◽  
Chaowei Shi ◽  
Veniamin Chevelkov ◽  
Adam Lange
Keyword(s):  
Solid State ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Molecular Assemblies

scholarly journals Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids

2013 ◽  
Vol 117 (23) ◽  
pp. 12258-12265 ◽  
Author(s):  
Dmytro V. Dudenko ◽  
P. Andrew Williams ◽  
Colan E. Hughes ◽  
Oleg N. Antzutkin ◽  
Sitaram P. Velaga ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Molecular Solids ◽  
X Ray Diffraction ◽  
X Ray ◽  
Solid State Nmr Spectroscopy
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