Crystal and molecular structure of the antihistamine 2-[(2)-dimethylaminoethyl-2-thenylamino]pyridine hydrochloride

The crystal and molecular structure of [Cr(S2CN(CH2)5)3].2 CHCl3 was found by the X-ray structural analysis method. The value R 0.090 was found for 1 131 observed independent reflections. The substance crystallizes in a space group of symmetry P212121 with the following unit cell dimensions: a = 0.8675 (6), b = 1.815(2), c = 2.155(3) nm. The experimentally observed crustal density was 1.48 Mgm-3 and the value calculated for Z = 4 was 1.51 Mgm-3. The CrS6 coordination polyhedron has the shape of a trigonally distorted octahedron, where the D3 symmetry is a approximately retained. The degree of trigonal distortion expressed as the projection of the chelate S-Cr-S angle onto the plane perpendicular to the C3 pseudo axis is Φ = 41.7° (Φ = 60° for an octahedron). The skeleton of the structure formed by the complex molecules contains channels filled with chloroform molecules. The specific type of complex-chloroform interaction consists of the formation of hydrogen bonds of the chloroform protons with the fully occupied pπ-orbitals of the sulphur atoms in the coordination polyhedra. The low stability and crystal decomposition can be explained by loss of chloroform from the channels.

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The Crystal and Molecular Structure of sym-fac-(1,4,7-Triazaheptane)-(S)-aspartatocobalt(III) Diperchlorate Dihydrate

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19941052 ◽

1994 ◽

Vol 59 (5) ◽

pp. 1052-1058 ◽

Cited By ~ 1

Author(s):

Jan Ondráček ◽

Jana Ondráčková ◽

Jaroslav Maixner ◽

František Jursík

Keyword(s):

Molecular Structure ◽

Aspartic Acid ◽

Crystal And Molecular Structure ◽

Heavy Atom ◽

Membered Ring ◽

Boat Conformation ◽

Hydrogen Atoms ◽

Orthorhombic System ◽

Anisotropic Temperature ◽

Heavy Atom Method

The crystal and molecular structure of s-fac-[Co((S)-Asp)(dien)]ClO4 . HClO4 .2 H2O (dien = 1,4,7-triazaheptane) was solved by the heavy atom method. The position parameters of the non-hydrogen atoms and their anisotropic temperature parameters were refined based on 1 726 observed reflections with a final value of R = 0.073. The substance crystallizes in the orthorhombic system in the space group P212121, Z = 4, a = 8.506(1), b = 17.171(2), c = 13.277(1) Å. The structure involves hydrogen bonds between the O2, O4 and HN2 atoms of aspartic acid and the two molecules of water. The five-membered dien chelate rings take the asymmetric envelope conformations. The five-membered ring of (S)-aspartic acid possesses the symmetric envelope conformation whereas the six-membered ring exhibits the skew boat conformation.

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Determination of the structure of bis(propyldithiocarbamate)nickel(II)

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19901010 ◽

1990 ◽

Vol 55 (4) ◽

pp. 1010-1014 ◽

Cited By ~ 1

Author(s):

Jiří Kameníček ◽

Richard Pastorek ◽

František Březina ◽

Bohumil Kratochvíl ◽

Zdeněk Trávníček

Keyword(s):

Molecular Structure ◽

Title Compound ◽

Crystal And Molecular Structure ◽

Heavy Atom ◽

Unit Cell ◽

Monoclinic Space Group ◽

Planar Configuration ◽

Compound C ◽

Heavy Atom Method

The crystal and molecular structure of the title compound (C8H16N2NiS4) was solved by the heavy atom method and the structure was refined anisotropically to a final R factor of R = 0.029 (wR = 0.037) for 715 observed reflections. The crystal is monoclinic, space group P21/c with a = 948.3(2), b = 776.9(2), c = 1 167.4(2) pm, β = 125.14(2)°, Z = 2. The molecule contains two four-membered NiSCS rings of approximately planar configuration with the Ni atom situated at a centre of symmetry. The molecules are arranged in chains along the c-axis of the unit cell.

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