[PDF] Top 20 Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
Has 10000 "Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison" found on our website. Below are the top 20 most common "Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison".
Crystal structure of caesium dihydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... using X-ray powder data might be expected to be ...the DFT-optimized ...refined structure, the O8—C1 and O10—C6 bonds, as well as the C3— C2—C1 angle, were flagged as ... See full document
9
Crystal structure of trirubidium citrate monohydrate from laboratory X ray powder diffraction data and DFT comparison
... the crystal structures of Group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, deprotonation, coordination tendencies, and hydrogen bonding, we have determined ... See full document
9
Crystal structure of trirubidium citrate from laboratory X ray powder diffraction data and DFT comparison
... The asymmetric unit of the title compound is shown in Fig. 1. The root-mean-square deviation of the non-hydrogen atoms in the Rietveld-refined and DFT-optimized structures is 0.052 A ˚ (Fig. 2). The largest ... See full document
9
Crystal structure of anhydrous tripotassium citrate from laboratory X ray powder diffraction data and DFT comparison
... the crystal structures of group 1 (alkali metal) citrate salts to understand the anion’s conformational flexibility, ionization, coordination tendencies, and hydrogen bonding, we have determined ... See full document
9
Crystal structure of dirubidium hydrogen citrate from laboratory X ray powder diffraction data and DFT comparison
... the crystal structures of Group 1 (alkali metal) citrate salts to understand the confor- mational flexibility, ionization, coordination tendencies, and hydrogen bonding of the anion, we have ... See full document
9
Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison
... using laboratory X-ray single-crystal diffraction data, and optimized using density functional ...S(5) hydrogen bond with the central carboxylate group, and the water ... See full document
12
A second polymorph of sodium dihydrogen citrate, NaH2C6H5O7: structure solution from powder diffraction data and DFT comparison
... Crystal data, data collection and structure refinement details are summarized in Table 2. After the Rietveld refinement, a density functional geometry optimization (fixed experimental unit ... See full document
8
Crystal structure of Pigment Red 254 from X ray powder diffraction data
... solved from laboratory X-ray powder diffraction data using the simulated annealing method followed by Rietveld refinement because the very low solubility of the pigment in ... See full document
7
Crystal structure of pentasodium hydrogen dicitrate from synchrotron X ray powder diffraction data and DFT comparison
... title compound is shown in Fig. 1. The root-mean-square deviation of the non-hydrogen atoms in the Rietveld-refined and DFT-optimized structures is 0.216 A ˚ (Fig. 2). The reasonable agreement between the ... See full document
13
Crystal structure of dicesium hydrogen citrate from laboratory single crystal and powder X ray diffraction data and DFT comparison
... The structure was refined by the Rietveld method using GSAS/EXPGUI (Larson & Von Dreele, 2004; Toby, ...The hydrogen atoms were included at fixed positions, which were recalculated during the course of ... See full document
12
Crystal structure of a 2:1 co crystal of meloxicam with acetylendicarboxylic acid
... All data were processed using WinXPOW (Stoe & Cie, 1999). Powder diffraction patterns for the samples obtained by grinding and slurry grinding were similar, confirming the possibility to obtain ... See full document
10
Growth and Characterization of New Non Linear Optical Bis Glycine Hydro Bromide (BGHB) Single Crystal
... Micro hardness measurements were carried out on BGHB crystals. Smooth surface of BGHB was subjected to the Vickers static indentation test at room temperature (303k) using a Leitz Wetzlar hardness tester fitted with a ... See full document
11
Reinvestigation of Na3P based on single crystal data
... structure type and is isotypic with the homologous potassium phase. The framework is built of Na + and P 3 ions arranged in two kinds of layers perpendicular to the c axis. Two of the Na atoms and the P atom ... See full document
6
Crystal structure of strontium perchlorate anhydrate, Sr(ClO4)2, from laboratory powder X ray diffraction data
... with the program Valence (Brown & Altermatt, 1985; Brese & O’Keeffe, 1991; Hormillosa et al., 1993). The expected charges of the ions match well with the obtained BVS values (given in valence units), thus ... See full document
8
Crystal structure of calcium perchlorate anhydrate, Ca(ClO4)2, from laboratory powder X ray diffraction data
... . X-ray diffraction data were indexed by the TREOR90 algorithm (Werner, 1990) in the CRYSFIRE program suite (Shirley, 2002), with 22 indexed reflections starting from the smallest ... See full document
7
The β form of di tert butyl 1,4 dioxo 3,6 diphenyl 1,2,4,5 tetrahydropyrrolo[3,4 c]pyrrole 2,5 dicarboxylate
... The crystal structure of the parent DPP has previously been reported by us (Mizuguchi et ...the structure of t-BOC DPP, MacLean et ...two crystal modi®cations ( and ) and presented the ... See full document
12
Revision of the Li13Si4 structure
... mechanism, X-ray diffraction methods only provide sparse information and therefore other techniques such as in - situ / ex - situ solid state NMR are frequently used (Key & Bhattacharyya et ... See full document
16
Investigation of the structure of the perovskite system (1 x)BiFeO3 (x) (K0 5Bi0 5)TiO3
... the x-ray beam, small adjustments made in the height of the crystal and the x and y directions, observed through a camera calibrated to have cross hairs in line with the beam, which ensured ... See full document
213
Dichloro[(η5 cyclopentadienyl)dimethyl(η5 3 phenylindenyl)silane]hafnium(IV): a powder study
... geometry with the sample contained in a 0.3 mm Lindemann glass capillary which was spun during the measurement to minimize preferred orientation effects. The pattern was indexed using TREOR (Werner et al., 1985), ... See full document
8
Zn13(CrxAl1−x)27 (x = 0 34–0 37): a new intermetallic phase containing icosahedra as building units
... continuously from room temperature to 650 C at a rate of 15 C/hr in a tube furnace and held for 12 hrs; thereafter, the furnace was slowly cooled to 450 C over a period of 12 hrs, and equilibrated at this ... See full document
13
Related subjects