A Novel Cadmium Aminophosphonate:  X-ray Powder Diffraction Structure, Solid-State IR and NMR Spectroscopic Determination of the Fine Structure of the Organic Moieties

2004 ◽  
Vol 43 (4) ◽  
pp. 1264-1272 ◽  
Author(s):  
Ekaterina V. Bakhmutova-Albert ◽  
Naima Bestaoui ◽  
Vladimir I. Bakhmutov ◽  
Abraham Clearfield ◽  
Anna Vega Rodriguez ◽  
...  
Keyword(s):  
Fine Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Spectroscopic Determination ◽  
X Ray ◽  
Diffraction Structure

High‐Resolution X‐Ray Powder Diffraction Structure Determination of C60F48

2006 ◽  
Vol 14 (2-3) ◽  
pp. 279-285 ◽  
Author(s):  
R. J. Papoular ◽  
H. Allouchi ◽  
A. V. Dzyabchenko ◽  
V. A. Davydov ◽  
A. V. Rakhmanina ◽  
...  
Keyword(s):  
High Resolution ◽  
Powder Diffraction ◽  
Structure Determination ◽  
X Ray ◽  
Diffraction Structure

Nimustine hydrochloride: the first crystal structure determination of a 2-chloroethyl-N-nitrosourea hydrochloride derivative by X-ray powder diffraction and solid-state NMR

2012 ◽  
Vol 68 (3) ◽  
pp. o144-o148 ◽  
Author(s):  
Sándor L. Bekö ◽  
David Urmann ◽  
Andrea Lakatos ◽  
Clemens Glaubitz ◽  
Martin U. Schmidt
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Pyrimidine Ring ◽  
Powder Diffraction Data ◽  
Cytostatic Agent ◽  
X Ray ◽  
Nimustine Hydrochloride

Nimustine hydrochloride [systematic name: 4-amino-5-({[N-(2-chloroethyl)-N-nitrosocarbamoyl]amino}methyl)-2-methylpyrimidin-1-ium chloride], C9H14ClN6O2+·Cl−, is a prodrug of CENU (chloroethylnitrosourea) and is used as a cytostatic agent in cancer therapy. Its crystal structure was determined from laboratory X-ray powder diffraction data. The protonation at an N atom of the pyrimidine ring was established by solid-state NMR spectroscopy.

ChemInform Abstract: Ab initio Determination of Crystal Structures by X-Ray Powder Diffraction: Structure of Li29Zr9Nb3O40.

ChemInform ◽  
2010 ◽  
Vol 25 (24) ◽  
pp. no-no
Author(s):  
P. LIGHTFOOT ◽  
J. B. THOMSON ◽  
F. J. LITTLE ◽  
P. G. BRUCE
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
X Ray ◽  
Diffraction Structure

Ab initio determination of crystal structures by X-ray powder diffraction: structure of Li29Zr9Nb3O40

1994 ◽  
Vol 4 (2) ◽  
pp. 167 ◽  
Author(s):  
Philip Lightfoot ◽  
Jamie B. Thomson ◽  
Fiona J. Little ◽  
Peter G. Bruce
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
X Ray ◽  
Diffraction Structure

Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate

2011 ◽  
Vol 26 (4) ◽  
pp. 321-325 ◽  
Author(s):  
A. Le Bail ◽  
L’. Smrčok
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Energy Minimization ◽  
Dihydrogen Phosphate ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

The structure of 3,4-diaminopyridin-1-ium dihydrogen phosphate, [C5H3(NH)(NH2)2]+ (H2PO4)−, is solved from conventional X-ray powder diffraction data in direct space (monoclinic unit cell with a = 16.0725(9) Å, b = 7.7301(3) Å, c = 14.6189(9) Å, β = 96.869(1)°, V = 1803.2(2) Å3, Z = 8, and space group I2/c), and optimized by energy minimization in the solid state. In the crystal structure of the title compound, dihydrogenphosphate tetrahedra are linked by strong hydrogen O-H…O bonds forming chains running parallel to the b-axis. Antiparallelly π–π stacked DAP cations form molecular columns in the spaces between the chains. Although the dominant interaction of the molecules with their surroundings is electrostatic, their bonding are further enhanced by N-H…O and C-H…O hydrogen bonds.

X-ray Structure Refinement and Vibrational Spectroscopy of Ca8Gd2 (PO4)6 O2

2013 ◽  
Vol 12 (10) ◽  
pp. 719-726
Author(s):  
R. Ayadi ◽  
Mohamed Boujelbene ◽  
T. Mhiri
Keyword(s):  
Solid State ◽  
General Formula ◽  
Vibrational Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Spectra ◽  
Solid State Reaction ◽  
Structure Refinement ◽  
Unit Cell ◽  
Cell Group ◽  
X Ray

The present paper is interested in the study of compounds from the apatite family with the general formula Ca10 (PO4)6A2. It particularly brings to light the exploitation of the distinctive stereochemistries of two Ca positions in apatite. In fact, Gd-Bearing oxyapatiteCa8 Gd2 (PO4)6O2 has been synthesized by solid state reaction and characterized by X-ray powder diffraction. The site occupancies of substituents is0.3333 in Gd and 0.3333 for Ca in the Ca(1) position and 0. 5 for Gd in the Ca (2) position.  Besides, the observed frequencies in the Raman and infrared spectra were explained and discussed on the basis of unit-cell group analyses.

scholarly journals Synthesis, characterization and modeling of self-assembled porphyrin nanorods

2019 ◽  
Vol 23 (11n12) ◽  
pp. 1346-1354 ◽  
Author(s):  
Danielle Laurencin ◽  
Pascal G. Yot ◽  
Christel Gervais ◽  
Yannick Guari ◽  
Sébastien Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Solid State Nmr ◽  
Molecular Level ◽  
Ion Association ◽  
Free Base ◽  
X Ray ◽  
Solid State Nmr Spectroscopy

Porphyrin nanorods were prepared by ion-association between free-base meso 5,10,15,20-tetrakis-(4-[Formula: see text]-methylpyridinium)porphyrin cations and tetraphenylborate anions. The nanorods have variable lengths (up to a few micrometers long) and diameters ([Formula: see text]50–500 nm). Their structure at the molecular level was elucidated by combining multinuclear solid state NMR spectroscopy, synchrotron X-ray powder diffraction and DFT calculations.

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