scholarly journals Crystal structure of tris(pyridine)(salicylaldehyde semicarbazonato(2-))cobalt(III)-trichloropyridinecobaltate(II) at 293 and 120K

2007 ◽  
Vol 72 (1) ◽  
pp. 63-71 ◽  
Author(s):  
Goran Bogdanovic ◽  
Vukadin Leovac ◽  
Ljiljana Vojinovic-Jesic ◽  
Biré-Spasojevic De
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Intermolecular Interaction ◽  
Complex Anion ◽  
Octahedral Geometry ◽  
Pyridine Ligand ◽  
Similar Composition ◽  
X Ray ◽  
Preferential Position

The crystal structure of [CoIII(L)(py)3][CoIICl3(py)] (H2L=salicylaldehyde semicarbazone)was determined by X-ray analysis based on two single crystal X-ray experiments performed at 120 K and 293 K, respectively. It was found that the pyridine ligand of the complex anion is disordered over two positions. The preferential position of this pyridine found at120Kwas explained in terms of the C-H...Cl intermolecular interaction between the tetrahedral [CoII(py)Cl3]- anions. The mer-octahedral geometry of the cation in the presented crystal structure was compared with previously published structures of similar composition, [CoIII(L1)(py)3]+[CoIICl3(py)]-?EtOH and [CoIII(LI)(py)3]+I3-(H2LI = salicylaldehyde S-methylisothiosemicarbazone). Although the tetrahedral [CoIICl3(py)]- anions possess the same charge, they mutually form different intermolecular interactions which can be realized either by C-H...Cl hydrogen bonds or by ?-? interactions between the pyridine rings.

Zum System Wasser—Fluorwasserstoff: Phasenverhalten und Kristallstruktur von 2 D2O• 3 DF, einer deuterierten Verbindung ohne protoniertes Analogon / Concerning the System Water—Hydrogen Fluoride: Phase Behaviour and Crystal Structure of 2 D2O· 3 DF, a Deuterated Compound Lacking the Protonated Analogue

1989 ◽  
Vol 44 (11) ◽  
pp. 1359-1364 ◽  
Author(s):  
Wolfgang Poll ◽  
Michaela Lohmeyer ◽  
Dietrich Mootz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Phase Behaviour ◽  
X Ray ◽  
Quasibinary System ◽  
Molecular Adduct ◽  
Oxonium Salt ◽  
System Water ◽  
Additional Phase

The melting diagram of the quasibinary system D2O— DF was determined by low-temperature DTA and X-ray powder diffraction. It was found to be largely similar to that of the corresponding non-deuterated system H2O—HF with the striking exception of an additional phase with a composition of its own, 2D2O· 3 DF, and stable between ca. —78 and —71°C. Its structure, determined from single-crystal MoKā diffractometer data at —150°C, is rhombohedral (space group R3c, Z = 6, a = 769.9, c = 1242.1 pm) and strongly related to that of NH, · 4 HF or NH4[F(HF)3] with also seven H (as to be compared to D) and five non-H (non-D) atoms per formula unit. But with the O atom involved in four hydrogen bonds, one O · · · O and three O · · · F. at distances of 273.9 and 259.5 pm, respectively, the compound appears to be a molecular adduct rather than an oxonium salt. The D atoms in the hydrogen bonds are distributed over two positions each. — The remaining intermediary phases of the deuterated system, i. e. D2O · DF, D2O· 2 DF and D2O · 4 DF, are isotypic to their protonated counterparts of known crystal structure. For D2O · DF and D2O-2 DF these results from powder patterns were confirmed by two more single-crystal studies. The ionic structures — D3OF and D3O[F(DF)], respectively — show no distinctive effect of the H/D substitution even on details of the interatomic geometries.

scholarly journals Spectral, Thermal, Crystal Structure, Hirshfeld Surface Analyses and Biological Activities of New Hydrazinium Dipicolinato Copper(II) Tetrahydrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1755-1761
Author(s):  
K. Naresh ◽  
B.N. Sivasankar
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Water Clusters ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
X Ray ◽  
Biological Studies ◽  
Calf Thymus ◽  
Hydrazinium Cation

A new copper complex of pyridine-2,6-dicarboxylate containing hydrazinium cation, formulated as (N2H5)2[Cu(PDC)2]·4H2O (PDC = pyridine-2,6-dicarboxylate) has been synthesized from copper(II) nitrate, hydrazine hydrate and pyridine-2,6-dicarboxylic acid as a single crystal and characterized by elemental analysis and spectroscopic (IR and UV-visible), thermal (TG/DTG), single crystal X-ray diffraction and biological studies. A six-coordinate complex with a distorted octahedral geometry around Cu(II) ion is proposed and confirmed by X-ray single crystal method. The structure reveals that two pyridine-2,6-dicarboxylate species acting as tridentate ligands and hydrazinium cation present as a counter ion along with non-coordinated four water molecules. The structural units of copper(II) is mutually held by the hydrogen bonds and π···π and C–O···π interactions. The copper(II) complex is connected to one another via O–H···O hydrogen bonds, forming water clusters, which plays an important role in the stabilization of the crystal structure. In the water clusters, the water molecules are trapped by the cooperative association of coordination interactions as well as hydrogen bonds. Both cation and anion interactions and crystal from various types of intermolecular contacts and their importance were explored using Hirshfeld surface analysis. This indicates that O···H/H···O interactions are the superior interactions conforming excessive H-bond in the molecular structure. The interaction of copper(II) complex with calf thymus DNA (CT-DNA) was investigated by electronic absorption spectroscopic technique. The electronic evidence strongly shows that the compound interacts with calf thymus through intercalation with a binding constant of Kb = 5.7 × 104 M–1.

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.

Preparation and Crystal Structure Er (III) Complex with 2-Formylbenzenesulfonic Sodium-3-Thiosemicarbazide

2011 ◽  
Vol 396-398 ◽  
pp. 993-996
Author(s):  
Xi Shi Tai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Layered Structure ◽  
Ir Spectrum ◽  
Two Dimensional ◽  
Single Crystal Diffraction ◽  
Element Analysis ◽  
X Ray ◽  
Complex Forms

A novel ligand containing sulfonic has been synthesized using 2-formylbenzenesulfonic sodium and 3-thiosemicarbazide as starting materials, and a Er (III) complex was synthesized. The ligand was characterized by element analysis and IR spectrum. The crystal structure of the Er (III) complex was determined by X-ray single crystal diffraction. The results showed that the compound was triclinic, with P-1, a = 1.0596(4) nm, b = 1.3700(5) nm, c = 1.8305(7) nm, V = 2.4726(16) nm3, Z=2, M r= 1244.42, De =1.671 g/cm3, T = 273(2) K, F (000) = 1270, R = 0.0517 and wR = 0.1124. The complex forms two-dimensional layered structure through hydrogen bonds and π-π stacking.

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.

Kristallstruktur, Schwingungsspektren und Normalkoordinatenanalyse von trans-(Et4N)[OsF4Cl2] / Crystal Structure, Vibrational Spectra and Normal Coordinate Analysis of trans-(Et4N)[OsF4Cl2]

2000 ◽  
Vol 55 (8) ◽  
pp. 691-694 ◽  
Author(s):  
B. Lorenzen ◽  
W. Preetz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Vibrational Spectra ◽  
Structure Determination ◽  
Trifluoroacetic Acid ◽  
Complex Anion ◽  
Normal Coordinate ◽  
Triclinic Space Group ◽  
X Ray ◽  
Ir And Raman

Abstract By careful oxidation of trans-tetrafluorodichloroosmate(IV) with PbO2/trifluoroacetic acid in dichloromethane the corresponding osmium(V) complex anion rran5 -[OsF4Cl2]- is for­ med. The X-ray structure determination on a single crystal has been performed of trans-(Et4N)[OsF4Cl2] (triclinic, space group P1̄a = 7.190(5), b = 7.205(5), c = 7.732(5) Å, a = 71.28(1), β = 71.32(1), 7 = 70.76(1)°, Z = 1). Based on the molecular parameters of the X-ray determination the IR and Raman spectra of the complex have been assigned by normal coordi­ nate analysis. The valence force constants are: fd(OsCl) = 2.13 and fd(OsF) = 3.81 mdyn/Å.

scholarly journals Crystal structure of 5-[(benzoyloxy)methyl]-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl benzoate

2020 ◽  
Vol 76 (7) ◽  
pp. 1096-1100
Author(s):  
Theerachart Leepasert ◽  
Patchreenart Saparpakorn ◽  
Kittipong Chainok ◽  
Tanwawan Duangthongyou
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Natural Product ◽  
Dihedral Angle ◽  
Absolute Configuration ◽  
Hydroxyl Groups ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ring Form

The crystal structure of the natural product zeylenone, C21H18O7, was confirmed by single-crystal X-ray diffraction. The crystal structure has three chiral centers at positions C1, C5 and C6 of the cyclohexanone ring, but the absolute configuration could not be determined reliably. The methyl benzoate and benzoyloxy substituents at positions C1 and C5 of the cyclohexenone ring are on the same side of the ring with the dihedral angle between their mean planes being 16.25 (10)°. These rings are almost perpendicular to the cyclohexenone ring. The benzoate groups and two hydroxyl groups on the cyclohexenone ring form strong hydrogen bonds to consolidate the crystal structure. In addition, weak C—H...O hydrogen bonds also contribute to the packing of the structure.

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.

Unusual crystal structure ofN-substituted maleamic acid – very strong effect of intramolecular hydrogen bonds

2014 ◽  
Vol 70 (6) ◽  
pp. 942-947 ◽  
Author(s):  
Raju Francis ◽  
Pallepogu Raghavaiah ◽  
Kuruvilla Pius
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Amide Group ◽  
Intramolecular Hydrogen Bonds ◽  
X Ray ◽  
Planar Molecule ◽  
C And N ◽  
Maleamic Acid ◽  
Intramolecular Hydrogen

N-Carbamylmaleamic acid (malur) undergoes cyclodehydration under favourable conditions, as expected, to giveN-carbamyl maleimide.N-(Carboxymethyl) maleamic acid (malgly), however, does not undergo a similar cyclization reaction. Strong π bonding between the C and N of the amide group as well as two intramolecular hydrogen bonds makesmalglya planar molecule, as revealed by single-crystal X-ray studies.

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