A theoretical and experimental study of the crystal structure of H2V3O8

RSC Advances ◽  
2015 ◽  
Vol 5 (129) ◽  
pp. 106543-106550 ◽  
Author(s):  
Yoann Mettan ◽  
Riccarda Caputo ◽  
Tapan Chatterji
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Hydrogen Atoms

The present study aims at clarifying the positions of hydrogen atoms in H2V3O8.

Crystal structure of pomalidomide Form I, C13H11N3O4

2021 ◽  
pp. 1-6
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Density Functional ◽  
Double Layers ◽  
Carbonyl Groups ◽  
Hydrogen Atoms ◽  
Powder Diffraction File ◽  
Functional Theory ◽  
Amine Hydrogen

The crystal structure of pomalidomide Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Pomalidomide Form I crystallizes in the space group P-1 (#2) with a = 7.04742(9), b = 7.89103(27), c = 11.3106(6) Å, α = 73.2499(13), β = 80.9198(9), γ = 88.5969(6)°, V = 594.618(8) Å3, and Z = 2. The crystal structure is characterized by the parallel stacking of planes parallel to the bc-plane. Hydrogen bonds link the molecules into double layers also parallel to the bc-plane. Each of the amine hydrogen atoms acts as a donor to a carbonyl group in an N–H⋯O hydrogen bond, but only two of the four carbonyl groups act as acceptors in such hydrogen bonds. Other carbonyl groups participate in C–H⋯O hydrogen bonds. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

scholarly journals Photocatalytic H2 generation over In2TiO5, Ni substituted In2TiO5 and NiTiO3 – a combined theoretical and experimental study

RSC Advances ◽  
2015 ◽  
Vol 5 (75) ◽  
pp. 61218-61229 ◽  
Author(s):  
A. M. Banerjee ◽  
M. R. Pai ◽  
A. Arya ◽  
S. R. Bharadwaj
Keyword(s):  
Crystal Structure ◽  
Experimental Study ◽  
Optical Absorption ◽  
Electronic Properties ◽  
Absorption Properties ◽  
H2 Generation ◽  
Ni Substitution ◽  
Consequent Effect ◽  
Photocatalytic H2 Generation

Role of Ni substitution in modifying the crystal structure, optical absorption properties and electronic properties of indium titanate, In2(1−x)Ni2xTiO5−δ (0.0 ≤ 2x ≤ 0.4) and its consequent effect on the photocatalytic properties for H2 generation.

scholarly journals Crystal structure analysis of LiN(DxH1-x)4SO4by neutron diffraction

2014 ◽  
Vol 70 (a1) ◽  
pp. C1703-C1703
Author(s):  
Shin Ae Kim ◽  
Chang-Hee Lee
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Diffraction Method ◽  
Crystal Structure Analysis ◽  
Ferroelectric Materials ◽  
Lattice Parameters ◽  
Least Square ◽  
Intensity Data ◽  
Hydrogen Atoms ◽  
Neutron Intensity

The crystal structure of Li(ND4)SO4 was analysed by neutron diffraction method. The crystal is a partially deuterated Li(NH4)SO4 and one of the ferroelectric materials with hydrogen atoms. The crystal is orthorhombic at room temperature with lattice parameters of a=5.2773(5) Å, b=9.124(2) Å, c=8.772(1) Å and Z=4. Neutron intensity data were collected on the Four-Circle Diffractometer (FCD) at HANARO in Korea Atomic Energy Research Institute. The structure was refined by full-matrix least-square to final R value of 0.049 for 745 observed reflections by neutron diffraction. All atomic positions of four hydrogen atoms at NH4 and the occupation factors of D and H were refined. From these results we obtained the average chemical structure of this sample, LiND3.05H0.95SO4. Five years later, neutron intensity data were collected and analysed once more with same crystal. The crystal is orthorhombic but with different lattice parameters, or hexagonal. We will report and discuss these results in this presentation.

Crystal structure of atropine sulfate monohydrate, (C17H24NO3)2(SO4)·(H2O)

2019 ◽  
Vol 34 (4) ◽  
pp. 389-395 ◽  
Author(s):  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Water Molecule ◽  
Powder Diffraction ◽  
Density Functional ◽  
Atropine Sulfate ◽  
Strong Hydrogen Bond ◽  
Hydroxyl Groups ◽  
Hydrogen Atoms ◽  
Sulfate Anion

The crystal structure of atropine sulfate monohydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Atropine sulfate monohydrate crystallizes in space group P21/n (#14) with a = 19.2948(5), b = 6.9749(2), c = 26.9036(5) Å, β = 94.215(2)°, V = 3610.86(9) Å3, and Z = 4. Each of the two independent protonated nitrogen atoms participates in a strong hydrogen bond to the sulfate anion. Each of the two independent hydroxyl groups acts as a donor in a hydrogen bond to the sulfate anion, but only one of the water molecule hydrogen atoms acts as a hydrogen bond donor to the sulfate anion. The hydrogen bonds are all discrete but link the cations, anion, and water molecule along [101]. Although atropine and hyoscyamine (atropine is racemic hyoscyamine) crystal structures share some features, such as hydrogen bonding and phenyl–phenyl packing, the powder patterns show that the structures are very different. The powder pattern for atropine sulfate monohydrate has been submitted to ICDD for inclusion in the Powder Diffraction File™.

Studies Directed Towards the Total Synthesis of Anticapsin. X-Ray Crystal-Structure of (1RS,2SR,4RS,5RS,6SR)-5-Hydroxy-2-phthalimido-1-trimethylsilyloxy-bicyclo[2.2.2]octane-2,6-carbolactone

1990 ◽  
Vol 43 (11) ◽  
pp. 1827 ◽  
Author(s):  
MJ Crossley ◽  
TW Hambley ◽  
AW Stamford
Keyword(s):  
Crystal Structure ◽  
Amino Acid ◽  
Total Synthesis ◽  
Synthetic Approach ◽  
Hydrogen Atoms ◽  
Full Matrix ◽  
X Ray ◽  
X Ray Crystallography ◽  
Relative Stereochemistry ◽  
Atomic Parameters

The relative stereochemistry of methyl 2-phthalimido-1- trimethylsilyloxybicyclo[2.2.2]oct-5-ene-2-carboxylate (9) and its 5,6-epoxide (10), intermediates in a synthetic approach to the amino acid antibiotic anticapsin, were established by the TiCl4-mediated cyclization of (10) to the carbolactone (12); the structure of which was proved by single-crystal X-ray crystallography. Full-matrix least- squares refinement of all atomic parameters with individual isotropic thermal parameters for the hydrogen atoms by using 1446 reflections converged at R 0.036. Crystals of (12) are monoclinic, P21/c, a 12.342(3), b 12.239(2), c 13.405(3) Ǻ, β 99.34(2)°, Z 4.

A refinement of the dickite structure and some remarks on polymorphism in kaolin minerals

1961 ◽  
Vol 32 (252) ◽  
pp. 683-704 ◽  
Author(s):  
Robert E. Newnham
Keyword(s):  
Crystal Structure ◽  
Absorption Spectra ◽  
Infrared Absorption ◽  
Structural Features ◽  
Mirror Image ◽  
Hydrogen Atoms ◽  
Octahedral Layer ◽  
Layer Structures ◽  
Infrared Absorption Spectra ◽  
Interlayer Bonding

SummaryThe crystal structure of the clay mineral dickite (Al2Si2H4O9) has been refined to a greater accuracy than that reported in an earlier analysis. Improved lattiçe parameters are: a 5·15±0·001, b 8·940±0·001, c 14·424 ± 0·002Å., β 96° 44′± 1′. The dickite structure shows several significant distortions from the geometry of the idealized kaolin layer, including deformation and rotation of the silica tetra-hedra. The most striking features of the octahedral layer are the extremely short shared edges of 2·37 Å. Although the analysis was not sufficiently accurate to position the hydrogen atoms with certainty, a model consistent with the infrared absorption spectra is proposed. The stacking sequences of kaolin-layer minerals have been considered with reference to the structural features observed in dickite. There are thirty-six ways of superposing two kaolin layers commensurate with the OH-O bonds found in kaolinite, dickite, and nacrite. The twelve sequences showing the least amount of cation-cation superposition between consecutive kaolin layers can be used to construct two one-layer cells, kaolinite and its mirror image, and twelve two-layer cells, including dickite and nacrite. The distortions of the kaolin layer introduce secondary variations in the interlayer bonding that suggest that dickite and nacrite are the most stable of the kaolin layer structures, since they possess the shortest oxygen-hydroxyl contacts.

scholarly journals Redetermination of the crystal structure of tetrakis(tricarbonyl-μ3-methane thiolato-rhenium(I) – Localization of hydrogen atoms, C16H12O12Re4S4

2015 ◽  
Vol 230 (2) ◽  
pp. 93-94
Author(s):  
Xandri Schoultz ◽  
Thomas I. A. Gerber ◽  
Eric C. Hosten ◽  
Richard Betz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Atoms

Abstract C16H12O12Re4S4, trigonal, P3121 (no. 152), a = 10.0250(4) Å, c = 25.809(1) Å, V = 2246.4 Å3, Z = 3, Rgt(F) = 0.0192, wRref(F2) = 0.0320, T = 200 K.

Alkalimetallformiate, V Die Kristallstruktur von Natriumformiat-Dihydrat, NaHCO2·2H2O [1] Alkali Metal Formates, V The Crystal Structure of Sodium Formate Dihydrate, NaHCO2·2H2O [1]

1994 ◽  
Vol 49 (9) ◽  
pp. 1179-1182 ◽  
Author(s):  
Kerstin Müller ◽  
Klaus-Jürgen Range ◽  
Anton M. Heyns
Keyword(s):  
Crystal Structure ◽  
Alkali Metal ◽  
Sodium Formate ◽  
Sodium Ions ◽  
Hydrogen Atoms ◽  
Orthorhombic Space Group ◽  
Bonding System ◽  
Water Oxygen ◽  
Metal Formates ◽  
Oxygen Atoms

Single crystals of sodium formate dihydrate, NaHCO2·2H2O, have been prepared from aqueous solutions of sodium formate, NaHCO2, via the trihydrate, NaHCO2-3H2O. They are orthorhombic, space group Cmca, with a = 7.070(4), b = 14.534(2), c = 8.706(2) Å and Z = 8. The structure, including the hydrogen atoms, was refined to R = 0.054, Rw = 0.065 for 479 unique reflections with I > 3 σ (I). It comprises buckled layers formed by NaO6 octahedra which are edge- and corner-sharing. The octahedral coordination of the sodium ions is achieved by two oxygen atoms from two different end-on bonded formate ions and four water oxygen atoms. The O···H distances show clearly that strong hydrogen bonds are not involved in the bonding system

Benzo-18-krone-6 -Acetonitril (1/2): Kristallisation und Tieftemperatur- Röntgenstrukturanalyse / Benzo-18 -crown-6 -Acetonitrile (1/2): Crystallization and Low-Temperature X-Ray Analysis

1998 ◽  
Vol 53 (12) ◽  
pp. 1528-1530 ◽  
Author(s):  
Karna Wijaya ◽  
Oliver Moers ◽  
Armand Blaschette ◽  
Peter G. Jones
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Data Collection ◽  
Single Crystals ◽  
Title Complex ◽  
Monoclinic Space Group ◽  
Hydrogen Atoms ◽  
Space Group ◽  
X Ray ◽  
Mecn Solution

Abstract Benzo-18 -crown-6 -Acetonitrile (1/2), Crystal Structure Single crystals of the title complex resulted fortuitously during an attempt to co-crystallise MeN(SO2Me)2 with benzo-18-crown-6 from an MeCN solution at -30 °C. The crystal structure has been determined via data collection at -100 °C (monoclinic, space group P21/n, Z = 4). The nitrile molecules are located with their me­ thyl groups above and below the plane of the 18-membered crown ring, the Me hydrogen atoms being rotationally disordered about the MeCN axes; C(methyl)···O(crown) distances range from 309.4(3) to 384.9(3) pm.

Sign in / Sign up

Export Citation Format

Share Document