Darstellung, Eigenschaften und Kristallstruktur von [Diaqua-1,6-bis(benzimidazol-2-yl)-2,5-dithiahexan-nickel(II)]dibromid-Dihydrat / Synthesis, Properties and Molecular Structure of [Diaqua-1,6-bis(benzimidazol-2-yl)-2,5-dithiahexane-nickel(I I)]dibromide Dihydrate

1990 ◽  
Vol 45 (9) ◽  
pp. 1267-1272 ◽  
Author(s):  
A. Castiñeiras ◽  
W. Hiller ◽  
J. Strähle ◽  
R. Carballo ◽  
M. R. Bermejo ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Mass Spectra ◽  
Spectroscopic Properties ◽  
Water Molecules ◽  
Trans Position ◽  
Triclinic Space Group ◽  
Synthesis Properties ◽  
In Trans

The synthesis, crystal structure and some spectroscopic properties of [Ni(BBDH)(OH2)2]Br2.2 H2O, (BBDH = 1,6-bis(benzimidazol-2-yl)-2,5-dithiahexane), are reported. The compound is obtained from nickel bromide hydrate and BBDH in ethanol. It crystallizes in the triclinic space group P 1̄ with a = 1155.5(3), b = 1203.9(2), c = 1047.0(2) pm, α = 111.62(4), β = 114.25(2), γ = 86.74(3)°, and Z = 2. The structure consists of [Ni(BBDH)(OH2)2]2+ cations joined through hydrogen bonding to two Br- ions and two molecules water of crystallization. BBDH is bound to the Ni2+ ion as quadridentate ligand with two N atoms of the two imidazole moieties in axial positions and the two S atoms in equatorial arrangement. The sixfold coordination is completed by two water molecules in trans-position to the S atoms. Raman, IR and mass spectra are discussed.

Synthese, Schwingungs- und Massenspektren von Et2Sn(O2PR2)2 (R = Me, Ph); Kristallstruktur von Et2Sn(O2PPh2)2 / Synthesis, Vibrational Spectra and Mass Spectra of Et2Sn(O2PR2)2 (R = Me, Ph); Crystal Structure of Et2Sn(O2PPh2)2

1996 ◽  
Vol 51 (8) ◽  
pp. 1111-1116 ◽  
Author(s):  
Abdel-Fattah Shihada ◽  
Frank Weller
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectra ◽  
Mass Spectra ◽  
Structure Refinement ◽  
Base Peak ◽  
Trans Position ◽  
X Ray Diffraction ◽  
X Ray ◽  
Octahedral Environment ◽  
In Trans

Et2Sn(O2PPh2)2 has been synthesized by the reaction of (Et2ClSn)2O with Ph2POCl in toluene and by the treatment of (Et2ClSn)2O or Et2SnCl2 with HO2PPh2 in methanol. The reaction of Et2SnO with HO2PMe2 in toluene was used to prepare Et2Sn(O2PMe2)2. An X-ray diffraction study of Et2Sn(O2PPh2)2 (space group P1̅, Z = 1, a = 559,9( 1), b = 983,7(1), c = 1262,4(l)pm, α = 81,85( 1 )°, β = 79,79( 1)°, γ = 75,00(1)°; structure refinement with 2662 independent reflections, R = 0.055) shows that the structure is polymeric and the O2PPh2 ligands function as double bridges between the tin atoms leading to the formation of centrosymmetric Sn2O4P2 eight-membered rings. The ethyl groups are in trans-position in the resulting octahedral environment around tin. The I. R. and Raman spectra of Et2Sn(O2PR2)2 (R = Ph, Me) have been discussed and assigned. The mass spectra of Et2Sn(O2PR2)2 show Sn(O2PR2)+ as the base peak.

Structure–activity studies of β-carbolines. 1. Molecular structure and conformation of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate

1983 ◽  
Vol 61 (3) ◽  
pp. 529-532 ◽  
Author(s):  
Penelope W. Codding
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Benzodiazepine Receptor ◽  
Chair Conformation ◽  
Water Molecules ◽  
Space Group ◽  
Structure Activity ◽  
Packing Arrangement

The crystal structure of cis-3-carboxylic acid-1,2,3,4-tetrahydroharmane dihydrate, C13H13N2O2•2H2O, a putative ligand of the benzodiazepine receptor is reported. The space group is P21/c with a = 14.850(4), b = 6.560(3), c = 14.746(4) Å and β = 117.411(8)°, Z = 4. The molecule crystallizes as a zwitterion with the unsaturated ring in a half-chair conformation. Hydrogen bonding to the water molecules included in the lattice determines the molecular packing arrangement.

Synthesis, Properties and Crystal Structure of Bis(tetra(n-butyl)ammonium) Bisnitrophthalocyaninatoruthenate(II)

1997 ◽  
Vol 01 (04) ◽  
pp. 379-384 ◽  
Author(s):  
SVEND SIEVERTSEN ◽  
MORTEN WEIDEMANN ◽  
HEINER HÜCKSTÄDT ◽  
HEINER HOMBORG
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Resonance Raman ◽  
Spectroscopic Properties ◽  
Trans Configuration ◽  
Crystal Data ◽  
Full Agreement ◽  
Space Group ◽  
X Ray ◽  
Synthesis Properties

Tetra(n-butyl)ammonium nitrite reacts with ‘dichlorophthalocyaninatoruthenium(III) acid’ to yield bis(tetra(n-butyl)ammonium) bisnitrophthalocyaninatoruthenate(II). It crystallizes monoclinic with crystal data: a = 15.114(4) Å, b = 22.34(3) Å, c = 18.206 (11) Å, β = 90.88(5)°; space group P1 21/n 1, Z = 4, and its X-ray crystal structure has been determined. Ru is located in the centre of the slightly distorted phthalocyaninate dianion, and is coordinated to two nitrite ions through their nitrogen (N) atoms in a staggered trans-configuration. The average Ru - N p ( Np pyrrolic N atoms) and Ru -N distance is 1.978(6) and 2.068(5) Å, respectively. The electrochemical and spectroscopic properties (IR, resonance Raman, UV/vis) of the compound are in full agreement with its molecular structure.

Crystal structure of tris(o-phenylenethiourea)selenium(II) bromide pentahydrate, C21H18N6S3Br2Se•5H2O

1986 ◽  
Vol 64 (3) ◽  
pp. 477-480 ◽  
Author(s):  
Sp. Chidambaram ◽  
G. Aravamudan ◽  
G. C. Rout ◽  
M. Seshasayee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Least Squares ◽  
Heavy Atom ◽  
Title Complex ◽  
Dinuclear Complex ◽  
Water Molecules ◽  
Triclinic Space Group ◽  
Synthesis And Crystal Structure ◽  
Heavy Atom Method

The synthesis and crystal structure of the title complex are reported. Crystals are triclinic, space group [Formula: see text] with a = 10.359(2), b = 10.742(2), and c = 13.604(2) A, α = 87.25(1), β = 88.89(1), γ = 83.63(2)°, and Z = 2. The structure was solved by the heavy atom method and refined by least squares to final R and Rw of 0.055 and 0.06 for 1707 unique reflections. The structure is comprised of planar [Se2(o-phenylenethiourea)6]4+ ions and bromide counterions with the water molecules providing extensive lattice stabilization through hydrogen bonding. The dinuclear complex arises by the fusion of two SeS4 trapezoids with each Se bonded strongly to two terminal sulfur atoms Se—S(1) = 2.306(4), Se—S(3) = 2.286(5) Å and weakly to two other bridging sulfur atoms Se—S(2) = 2.840(5) and Se—S(2)′ = 2.852(5) Å.

Molecular Cocrystals of Carboxylic Acids.II. The Crystal Structure of the 1 : 2 Adduct of Phenoxyacetic Acid With 3,5-Dinitrobenzoic Acid

1991 ◽  
Vol 44 (7) ◽  
pp. 1017 ◽  
Author(s):  
DE Lynch ◽  
G Smith ◽  
KA Byriel ◽  
CHL Kennard
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Water Molecules ◽  
Phenoxyacetic Acid ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
X Ray ◽  
Molecular Adduct ◽  
A Cell

The 1 : 2 molecular adduct between phenoxyacetic acid and 3,5-dinitrobenzoic acid, with formula [(C6H5OCH2COOH)2{3,5-(NO2)2C6H3COOH}4(H2O)2], has been prepared and its structure determined by X-ray diffraction. Crystals are triclinic, space group Pī with two complex units in a cell with dimensions a 7.202(2), b 18.519(5), c 20.924(6)Ǻ, α 66.33(3),β 86.04(2),γ 89.32(2)°. The molecular repeating unit comprises two phenoxyacetic acid molecules [forming hydrogen-bonded cyclic dimers (O̷O, 2.71, 2.74 Ǻ)], four 3,5- dinitrobenzoic acid molecules [giving two unusual one-bond hydrogen bonds (O…O, 2.59, 2.64Ǻ)] and two water molecules. The waters are intimately involved in a hydrogen-bonding network with carboxylic acid oxygens.

Notizen: Die Kristallstruktur des Rhenium-Tolankomplexes [ReCl4(PhC ≡ CPhXOPCl3)] / The Crystal Structure of the Rhenium-tolane Complex [ReCl4(PhC ≡ CPh)(OPCl3)]

1993 ◽  
Vol 48 (7) ◽  
pp. 1019-1022 ◽  
Author(s):  
Gerlinde Frenzen ◽  
Dorothea Wolff von Gudenberg ◽  
Kurt Dehnicke
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Oxygen Atom ◽  
Bond Length ◽  
Trans Position ◽  
X Ray ◽  
Bond Lengths ◽  
In Trans ◽  
Ray Methods ◽  
Ligand Bond

The crystal structure of [ReCl4(PhC = CPh)(OPCl3)] was solved with X-ray methods. Space group P1̄, Z = 2, 2085 observed unique reflections, R = 0.029. Lattice dimensions at -70°C: a = 857.0(2), b = 937.9(2), c = 1249.6(2) pm, α = 87.43(3)°, β = 83.48(3)°, γ = 89.80(3)°. [ReCl4(PhC ≡ CPh)(OPCl3)] has a molecular structure with the alkyne ligand bonded side-on (bond lengths Re-C 198.9(8) and 198.6(7) pm). The oxygen atom of the solvating POCl3 molecule is coordinated in trans position to the ReC2 unit of the alkyne ligand (bond length Re-O 226.7(5) pm).

scholarly journals Copper(II) complexes with 3-hydroxyquinoxaline-2-carboxylic acid

2014 ◽  
Vol 70 (a1) ◽  
pp. C1253-C1253
Author(s):  
Boris-Marko Kukovec ◽  
Diogo Vila-Viçosa ◽  
Marija Zbačnik ◽  
Maria José Calhorda ◽  
Zora Popović
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Crystal Structure Analysis ◽  
Water Molecules ◽  
Trans Position ◽  
Hydrothermal Conditions ◽  
Dft Methods ◽  
X Ray ◽  
In Trans ◽  
Coordinated Water

Hydrothermal and mechanochemical syntheses are extensively used to obtain metal coordination polymers of different dimensionalities. Transition metal complexes with carboxylate based ligands e. g. 3-hydroxyquinoxaline-2-carboxylic acid (3-OHquinoxH) are interesting due to the possible formation of porous structures suitable for gas storage and separation. 1D coordination polymer {[Cu2(3-OHquinox)2(SO4)(H2O)2]·4DMSO}n (1) was obtained by reaction of CuSO4and 3-OHquinoxH in dimethyl sulfoxide (DMSO) solution at room temperature, while mononuclear complex [Cu(3-OHquinox)2(H2O)2]·2DMSO (2) was formed under hydrothermal conditions. The X-ray crystal structure analysis revealed two differently coordinated Cu(II) ions in 1 (see figure). The first Cu(II) ion in 1 is octahedrally coordinated by two bridging O,O'-bidentate 3-OHquinox ligands and two water molecules in trans position, and the second Cu(II) ion by two bridging N,O'-bidentate 3-OHquinox ligands and one O,O'-bidentate sulfate ion. The Cu(II) ion in 2 is octahedrally coordinated by two N,O'-bidentate 3-OHquinox ligands and two water molecules in trans position. The reaction mixture was also grinded in a ball mill in the presence of H2O, DMSO or their mixture and the products were identified by powder X-ray diffraction (PXRD). The grinding under these conditions could not be used to prepare pure 1 nor 2, but rather a mixture of both 1, 2, reactants and new, still unidentified, phase. The complex 2 was also studied by DFT methods. The hypothetical complex with two O-bound DMSO molecules is more stable than 2 by 2.9 kcal/mol. The preference for the formation of 2, with two coordinated water molecules, must be assigned to the hydrogen bonds between coordinated water and crystallization DMSO molecules in the crystal structure of 2.

scholarly journals Crystal structure of aquatris{μ-N-[bis(diethylamino)phosphoryl]-2,2,2-trichloroacetamidato-κ3O,O′:O}calciumsodium

2016 ◽  
Vol 72 (12) ◽  
pp. 1683-1686 ◽  
Author(s):  
Iuliia Shatrava ◽  
Kateryna Gubina ◽  
Vladimir Ovchynnikov ◽  
Viktoriya Dyakonenko ◽  
Vladimir Amirkhanov
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Water Molecules ◽  
Carbonyl Groups ◽  
Coordination Environment ◽  
Distorted Octahedral Coordination ◽  
Distorted Octahedral ◽  
Phosphoryl Groups ◽  
Cl Atoms ◽  
Distorted Octahedral Coordination Environment

In the molecular structure of the title compound, [CaNa(C10H20Cl3N3O2P)3(H2O)], the Ca2+ion has a slightly distorted octahedral coordination environment defined by six O atoms which belong to the carbonyl and phosphoryl groups of the three coordinating ligands. Two Cl atoms of CCl3groups and four O atoms form the coordination environment of the Na+ion: three from the carbonyl groups of ligands and one O atom from a coordinating water molecule. In the crystal, the bimetallic complexes are assembled into chains along thec-axis directionviaO—H...O hydrogen bonds that involve the coordinating water molecules and the phosphoryl groups.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals Poly[bis(μ-4-aminobenzenesulfonato-κ2 N:O)diaquacobalt(II)]

IUCrData ◽  
2018 ◽  
Vol 3 (8) ◽  
Author(s):  
Antoine Blaise Kama ◽  
Mamadou Sidibe ◽  
Cheikh Abdoul Khadre Diop ◽  
Florent Blanchard
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Supramolecular Framework ◽  
Distorted Octahedral Environment ◽  
Octahedral Environment ◽  
Distorted Octahedral

The title compound, [Co(C6H6NO3S)2(H2O)2] n , was obtained from a mixture of Co(NO3)2·6H2O and a previously synthesized salt, namely CyNH3·NH2PhSO3, in a 1:1 ratio (Cy = cyclohexyl; Ph = phenyl). The crystal structure consists of a three-dimensional supramolecular framework, in which polymeric layers are interconnected via N—H...O and O—H...O hydrogen bonding. The polymeric layers are formed by an interconnection of neighbouring cobalt(II) cations via NH2PhSO3 − bridges. Each cobalt(II) cation is surrounded by four NH2PhSO3 − moieties and two water molecules, leading to a distorted octahedral environment.

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