Röntgenographische Strukturuntersuchung von Cäsiumhexaoxo-tetrahydroxo-pentaborat-2-dimethylsulfoxid / X-ray Study of the Structure of Cesiumhexaoxo-tetrahydroxo-pentaborate-2-dimethyl Sulfoxide

1977 ◽  
Vol 32 (3) ◽  
pp. 268-274 ◽  
Author(s):  
J. Frohnecke ◽  
H. Hartl ◽  
G. Heller
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Organic Solvents ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Cesium Cation ◽  
R Value ◽  
Hydrolysis Of

The compound Cs[B5O6(OH)4] · 2 DMSO was prepared by hydrolysis of tris(methoxy)-borane in organic solvents with small amounts of water in presence of cesium tert-butylate and recrystallized in DMSO (dimethyl sulfoxide). Cs[B5O6(OH)4] · 2 DMSO crystallizes in the monoclinic space group Ρ21/a with a= 9.593(2), b=19.179(4), c= 11.585(2) A, β= 119.99(2)° and Ζ = 4. The crystal structure was determined by single-crystal diffractometer data and refined to a conventional R value of 9.9%. The crystal structure consists of chains of pentaborate anions [B5O6(OH)4]- linked by hydrogen bonds. The cesium cation and the DMSO molecules join the chains to sheets by coordination and hydrogen bonds respectively.

On the Origin of the Red Color of Aqueous-Solutions of 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone (ddq). Crystal Structure of the Ammonium Salt of 2-Cyano-5,6-Dichloro-3-Hydroxy-1,4-Benzoquinone

1987 ◽  
Vol 40 (3) ◽  
pp. 625 ◽  
Author(s):  
HD Becker ◽  
BW Skelton ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Aqueous Solutions ◽  
Single Crystal ◽  
Ammonium Salt ◽  
Structure Determination ◽  
Aqueous Ethanol ◽  
X Ray ◽  
Red Color ◽  
Hydrolysis Of

Hydrolysis of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone in aqueous ethanol gives the deep-red coloured ammonium salt of a monocyano-dichloro-monohydroxy-benzoquinone which crystallizes in the tetragonal space group I41 /a, a 20.832(5), c 8.618(2) �, Z 16. Single-crystal X-ray structure determination (R 0.036 for 1185 'observed' reflections) show the presence of ammonium cations forming hydrogen bonds in the lattice alternatingly with the tautomeric anion of 2-cyano-5,6-dichloro-3-hydroxy-1,4-benzoquinone and 3-cyano-5,6-dichloro-4-hydroxy-1,2-benzoquinone.

scholarly journals Preparation and Crystal Structure of Zinc Bis[orotate(1–)] Octahydrate

1993 ◽  
Vol 48 (7) ◽  
pp. 961-964 ◽  
Author(s):  
Otto Kumberger ◽  
Jürgen Riede ◽  
Hubert Schmidbaur
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Medical Treatment ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Structure Analysis ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray

A discrete zinc bis[orotate(1—)] complex of the composition Zn(OrH)2·8 H2O has been isolated and characterized by a single-crystal X-ray structure analysis. The crystals are monoclinic, space group P21/c (No. 14), Z = 2, a = 10.884(2), b = 12.896(1), c = 6.954(1) Å, β = 98.27(1)°. The crystal lattice features hexaquo complexes of zinc, the Zn(H2O)62+ cations being associated with two hydrated OrH- ions only through hydrogen bonds. The results are relevant for applications of zinc orotates in medical treatment.

Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole

2014 ◽  
Vol 69 (7) ◽  
pp. 839-843 ◽  
Author(s):  
Guido D. Frey ◽  
Wolfgang W. Schoeller ◽  
Eberhardt Herdtweck
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Electronic Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Carbonyl Group ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Ribbon Structure

The crystal structure of 1-(1H-pyrazol-4-yl)ethanone (commonly known as 4-acetylpyrazole; C5H6N2O) was determined from single-crystal X-ray data at 173 K: monoclinic, space group P21/n (no. 14), a = 3.865(1), b = 5.155(1), c = 26.105(8) Å, β = 91.13(1)°, V = 520.0(2) Å3 and Z = 4. The adjacent molecules assemble into a wave-like ribbon structure in the solid state, linked by strong intermolecular N-H...N hydrogen bonds between the pyrazole rings and a weak C-H...O=C hydrogen bond involving the carbonyl group. The ribbons are stacked in the solid state via weak π interactions between the pyrazole rings.

Crystal Structure of 3-Indolepropionic Acid

2013 ◽  
Vol 454 ◽  
pp. 272-275
Author(s):  
Li Hua Wang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Ethanol Solution ◽  
Monoclinic Space Group ◽  
Crystal Data ◽  
Single Crystal Diffraction ◽  
One Dimensional ◽  
X Ray

The crystals of 3-indolepropionic acid have been obtained by evaporation from ethanol solution. The crystal structure of the 3-indolepropionic acid was determined by X-ray single crystal diffraction analysis. The crystal data for 3-indolepropionic acid: monoclinic, space group P2(1)/c, a = 14.3592(8) Å, b = 5.2446(2) Å, c = 12.3518(6) Å, V = 926.96(8) Å3, Z = 4, Mr = 189.21, De = 1.356 g/cm3, T = 298(2) K, F (000) = 400, R = 0.0435 and wR = 0.1010. The compound forms one-dimensional chained structure through hydrogen bonds and π-π interaction.

One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4′-pyrano[2,3-c]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors

2016 ◽  
Vol 72 (3) ◽  
pp. 335-343
Author(s):  
Sakshi Sharma ◽  
Goutam Brahmachari ◽  
Rajni Kant ◽  
Vivek K. Gupta
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Dimethyl Sulfoxide ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Pyran Ring ◽  
One Pot ◽  
Structural Investigations ◽  
Space Group ◽  
X Ray

Synthesesviagreen route and single-crystal X-ray structural investigations have been carried out for three spiro[indolin-2-one-3,4′-pyrano[2,3-c]pyrazole] derivatives, 6′-amino-2-oxo-3′-propyl-2′H-spiro[indoline-3,4′-pyrano[2,3-c]pyrazole]-5′-carbonitrile dimethyl sulfoxide monosolvate (5a), 6′-amino-5-fluoro-2-oxo-3′-propyl-2′H-spiro[indoline-3,4′-pyrano[2,3-c]pyrazole]-5′-carbonitrile dimethyl sulfoxide monosolvate (5b) and methyl 6′-amino-5-cyano-1-methyl-2-oxo-3′-propyl-2′H-spiro[indoline-3,4′-pyrano[2,3-c]pyrazole]-3′-carboxylate 0.25 hydrate (5c), respectively. Compounds (5a) and (5b) crystallize in the triclinic space group P\bar 1, whereas compound (5c) crystallizes in the monoclinic space groupC2/c. In molecules (5a) and (5b) all the rings are practically flat, while in (5c), the heterocyclic pyran ring adopts a flattened-boat conformation. In (5a) and (5b) the cyanide group is oriented in a (−ap)conformation, while the amino group is oriented in a (+ap)conformation with a pyran ring, but in (5c) both the cyanide and amino groups are oriented in a (−ap) conformation with the pyran ring. In the crystal structure of (5a) and (5b), the molecules are linked by an elaborate system of N—H...O and N—H...N hydrogen bonds to generate a zigzag-like construct. In (5c) molecules are linked by N—H...O hydrogen bonds, thereby generating extended chains. The present communication focuses on the detailed and comparative information about spectral behaviors, single-crystal X-ray crystallographic properties and solid-state supramolecular architectures of these synthesized compounds of potential biological interests.

The crystal structure of perloffite

2011 ◽  
Vol 75 (2) ◽  
pp. 317-325
Author(s):  
P. Elliott ◽  
A. C. Willis
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Electron Microprobe ◽  
South Australia ◽  
Monoclinic Space Group ◽  
Intensity Data ◽  
Space Group ◽  
X Ray ◽  
Unit Formula

AbstractThe structure of perloffite, ideally BaMn22+Fe23+(PO4)3(OH)3, has been solved and refined from single-crystal X-ray data collected on a Sr-bearing sample from the Spring Creek copper mine, near Wilmington, South Australia. A fragment of the crystal used for the collection of the X-ray intensity data was analysed by electron microprobe. The resulting unit formula is (Ba1.00,Sr0.03Σ1.03) (Mn2+1.15,Fe2+0.76Ca0.05Mg0.02,Na0.01)Σ1.99(Fe3+1.94,Al0.06)Σ2.00(PO4)2.99(OH)3.04. The structure is monoclinic. space group P21/m, a = 9.2425(18), b = 12.470(3), c = 5.002(1) Å, 0 = 100.19(3)°, V = 567.41(19) Å3, Z = 2, and was refined to R1 = 4.71% for 1568 unique observed reflections. The X site is [11]-coordinated and is occupied by dominant Ba and minor Sr, with an <X—O< distance of 2.953 Å. The Ml site is octahedrally coordinated and is occupied by Mn2+and Fe2+ plus minor Ca, Mg and Na with an observed <M1—O> distance of 2.208 Å. The M2 site is also octahedrally coordinated and is occupied by Fe3+ plus minor Al with a <M2—O> distance of 2.018 A. Perloffite is isostructural with other members of the bjarebyite group. Edge-linked [M22O6(OH)4] dimers link via corners to form chains along [010]. Chains are decorated with PO4 tetrahedra and link in the a direction via [M1O5(OH)] octahedra and (Ba,Sr) atoms to form a complex framework. The H2 atom hydrogen-bonds strongly to the O3 anion, providing additional linkage between chains.

Al2Sb2I12: Vierkern-Einheiten in einem 1:1-Addukt aus AlI3 und SbI3 / Al2Sb2I12: Tetrameric Units in a 1:1 Adduct of AlI3 and SbI3

1983 ◽  
Vol 38 (12) ◽  
pp. 1539-1542 ◽  
Author(s):  
Siegfried Pohl
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Electron Pair ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Layer Structures ◽  
R Value ◽  
Stereochemical Activity ◽  
Bonding Electron

Al2Sb2I12 (1) was prepared by heating stoichiometric amounts of AlI3 and SbI3 in CS2. The crystal structure of 1 was determined from single crystal X-ray data. The compound crystallizes in the monoclinic space group C2/m with a = 1644.0(3), b = 1318.3(2), c = 728.9(1) pm, β = 119.33(1)°, and Z = 2. The structure was refined by least squares methods to a final unweighted R value of 0.064 for 676 nonequivalent reflections.The structure is built up of Al2Sb2I12 units in which two Sb-I octahedra share four common edges with two Al-I tetrahedra. As a consequence of the stereochemical activity of the non-bonding electron pair of antimony these cations are displaced from the centers of the iodine octahedra so that three different Sb-I bonds with distances of 270.8, 312.3, and 358.9 pm are observed in 1. The structure of Al2Sb2I12 can also be derived from the layer structures of the BiI3 type

Synthese und Kristallstruktur von Bis(o-aminobenzonitril)-diquecksilber(I)-dinitrat / Synthesis and Crystal Structure of Bis(o-aminobenzonitrile)dimercury(I)-dinitrate

1991 ◽  
Vol 46 (12) ◽  
pp. 1684-1688 ◽  
Author(s):  
Klaus Brodersen ◽  
Jürgen Hofmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Amino Nitrogen ◽  
Chain Structure ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Absorption Correction

[Hg2(o-NH2C6H4CN)2](NO3)2 is formed by the reaction of o-aminobenzonitrile with dimercury(I)-dinitrate in methanol. It crystallizes in the monoclinic space group P 2/c with a = 8.6819(5)Å, b = 5.3696(6)Å, c = 19.7645(8)Å, β = 95.138(12)° and Ζ = 2. The crystal structure has been determined by single crystal X-ray diffraction with applied gaussian absorption correction and refined to an Rw-value of 0.027.The Hg22+-ion is coordinated to both amino nitrogen atoms. Strong hydrogen bonds and bridging nitrate ions lead to chain structure.

Darstellung und Untersuchung teilweise hydrolysierter Natriumtetrakis(methoxy)borate / Preparation and Investigation of Partially Hydrolyzed Sodium tetrakis(methoxy)borates

1977 ◽  
Vol 32 (9) ◽  
pp. 989-991 ◽  
Author(s):  
Gert Heller ◽  
Ferdinand Horbat
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Nmr Spectra ◽  
Absolute Methanol ◽  
X Ray ◽  
R Value ◽  
Hydrolysis Of

By careful hydrolysis of B(OCH3)3 in the presence of NaOCH3 in absolute methanol, crystallized Na[B(OCH3)4] · CH3OH · 1.5 H2O has been prepared. The properties, IR, NMR spectra and X-ray parameters (Pbca; a = 18.2; b = 13.7; c = 19.5 Å; D25exp = 1.2 g/cm3) are described. The crystal structure was determined by single crystal diffractometer data and refined to a conventional R value of 4.5.

mer-Triammine trifluorido vanadium(III), mer-[VF3(NH3)3]: synthesis and crystal structure

2015 ◽  
Vol 70 (3) ◽  
pp. 161-164 ◽  
Author(s):  
Patrick Woidy ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Liquid Ammonia ◽  
Monoclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Space Group ◽  
X Ray

AbstractVanandium trifluoride reacts with dry liquid ammonia under the formation of lilac plate-shaped crystals of mer-triammine trifluorido vanadium(III) (1), mer-[VF3(NH3)3]. Single-crystal X-ray analysis was carried out at low temperature to elucidate the structure. The compound crystallizes in the monoclinic space group P21/c with a = 5.7284(4), b = 9.2033(5), c = 10.5271(6) Å, β = 91.795(6)°, and V = 554.72(6) Å3 at 123 K with Z = 4. The discrete [VF3(NH3)3] molecules are interconnected by hydrogen bonds.

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