The crystal and molecular structure of the chloro-bis(pentamethylenedithiocarbamate) iron(III)-chloroform (1 : 1) complex

1981 ◽  
Vol 46 (10) ◽  
pp. 2307-2316
Author(s):  
Viktor Kettman ◽  
František Pavelčík ◽  
Jaroslav Majer
Keyword(s):  
Molecular Structure ◽  
Ground State ◽  
Crystal And Molecular Structure ◽  
Analysis Method ◽  
Complex Molecules ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Measured Density ◽  
Skeleton Structure

The crystal and molecular structure of FeCl(S2CN(CH2)5)2CHCl3 were solved by the X-ray structural analysis method and refined to R 0.073 for 1996 observed independent reflections. The compound crystallizes in a space group of symmetry P1 with the following unit cell dimensions: a = 0.6384 (5), b = 1.475 (1), c = 1.1966 (6) nm, α = 86.20 (5), β = 95.24 (6), γ = 97.45 (6)°. The experimentally measured density of the crystals of the substance is 1.60 Mgm-3 and the value calculated for Z = 2 is 1.59 Mgm-3. The basic skeleton structure is formed by the complex molecules forms closed cavities filled with chloroform molecules. The central Fe(III) ion is characterized by a quartet ground state (S = 3/2) and is pentacoordinated by a chlorine atom and 4 sulphur atoms in a tetragonal bipyramidal arrangement. The complex-chloroform interaction depends on formation of a double-branched hydrogen bond of the chloroform proton with two sulphur atoms in the coordination polyhedron.

The crystal and molecular structure of tris(pentamethylenedithiocarbamate) chromium(III)-chloroform (1 : 2)

1981 ◽  
Vol 46 (1) ◽  
pp. 6-19 ◽  
Author(s):  
Viktor Kettman ◽  
Ján Garaj ◽  
Jaroslav Majer
Keyword(s):  
Molecular Structure ◽  
Structural Analysis ◽  
Crystal And Molecular Structure ◽  
Analysis Method ◽  
Complex Molecules ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Cell Dimensions ◽  
Crustal Density ◽  
Unit Cell Dimensions

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.

The crystal and molecular structure of tris-butyl-tin(IV)-(1-pyrrolidinecarbodithioato)-3-propionate

1989 ◽  
Vol 54 (3) ◽  
pp. 684-690 ◽  
Author(s):  
Jan Lokaj ◽  
Viktor Vrábel ◽  
Eleonóra Kellö ◽  
Vladimír Ratay
Keyword(s):  
Molecular Structure ◽  
Structural Analysis ◽  
Least Squares ◽  
Least Squares Method ◽  
Crystal And Molecular Structure ◽  
Analysis Method ◽  
Monoclinic System ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

The crystal and molecular structure of Bu3Sn(pyrn-dtc-prop) was solved by the X-ray structural analysis method and refined by the block diagonal least squares method to R = 0.053 for 1 930 observed reflections. The compound crystallizes in the monoclinic system with a space group of P21/c, Z = 4, F(000) = 1 056, with unit cell dimensions of a = 1.4758(5), b = 0.9970(3), c = 1.9166(6) nm; β = 113.90(2)°. The measured and calculated crystal densities were Dm = 1.32 and Dc = 1.31.103 kg m-3. The tin atom is coordinated by three carbon atoms at distances of Sn-C 0.2117(8), 0.2133(8), 0.2158(11) nm and two oxygen atoms O(1) and O(2) at distances of Sn-O 0.2210(5) and 0.2399(5) nm. The coordination polyhedron is a deformed trigonal bipyramid. The S2CN ligand is approximately planar.

Structure and Conformation of Photosynthetic Pigments and Related Compounds, 8 [1]Molecular Structure of an Iron(III) Chlorophyll Derivative-Chloro(phytochlorinato methyl ester)iron(III)

1995 ◽  
Vol 50 (1) ◽  
pp. 139-146 ◽  
Author(s):  
Mathias O. Senge ◽  
Karin Ruhlandt-Senge ◽  
Kevin M. Smith
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Axial Ligand ◽  
Monoclinic Space Group ◽  
X Ray ◽  
X Ray Crystallography ◽  
Chlorophyll Derivative ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Related Compounds

The crystal and molecular structure of chloro(methyl phytochlorinato)iron(III), 4, have been determined by single crystal X-ray crystallography to obtain further information on the conformation of metallochlorins related to chlorophyll. The compound crystallized with two independent molecules mainly distinguished by the orientation of the axial ligand. The macrocycles show significant deviations from planarity larger than those observed in corresponding magnesium(II) complexes. The overall type of distortion is similar to those found in chlorophyllides. Compound 4 crystallized in the monoclinic space group P21 (MoKa,λ = 0.71063 A) with unit cell dimensions a = 12.035(6) Å, b = 13.396(8) Å, c = 19.04(2), b = 97.51(2) Å, Z = 4, V = 3043(4) Å3. The structure was refined to an R-value of 0.075 on the basis of 3974 reflections with I > 3.0σ(Ι) (130 Κ).

scholarly journals The crystal and molecular structure of the bis(N,N,N′,N′-tetramethylethanediamine) adduct of I(Br)InInBr2, In2Br3I•2C6H16N2, an indium–indium bonded molecule

1984 ◽  
Vol 62 (3) ◽  
pp. 601-605 ◽  
Author(s):  
Masood A. Khan ◽  
Clovis Peppe ◽  
Dennis G. Tuck
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Orthorhombic Space Group ◽  
Trigonal Bipyramidal ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Distorted Trigonal Bipyramidal

The crystal structure of the title compound has been determined by the heavy atom method. The crystals are orthorhombic, space group Pbca, with unit cell dimensions a = 22.795(3) Å, b = 17.518(2) Å, c = 12.396(3) Å, Z = 8; R = 0.0409 for 1527 unique "observed" reflections. The structure is disordered, with each halogen site (X) occupied by 75% Br, 25% I. The molecule consists of two X2(tmen)In units (tmen = N,N,N′,N′-tetramethylethanediamine) with distorted trigonal bipyramidal geometry, joined by an In—In bond 2.775(2) Å in length.

scholarly journals The reaction of 3,5-diphenyl-1,2-dithiolium-4-olate with aniline: the crystal structure of 1-phenylimino-2-phenylamino-3-phenylindene

1987 ◽  
Vol 65 (12) ◽  
pp. 2830-2833 ◽  
Author(s):  
David M. McKinnon ◽  
Peter D. Clark ◽  
Robert O. Martin ◽  
Louis T. J. Delbaere ◽  
J. Wilson Quail
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions

3,5-Diphenyl-1,2-dithiolium-4-olate (1) reacts with aniline to form 1-phenylimino-2-phenylamino-3-phenylindene (3a). Under suitable conditions, 6-phenylbenzo[b]indeno[1,2-e]-1,2-thiazine is also formed. These structures are confirmed by alternative syntheses. The molecular structure of 3a has been determined by single crystal X-ray diffraction. Compound 3a crystallizes in the monoclinic space group C2/c with unit cell dimensions a = 20.777(3) Å, b = 6.130(3) Å, c = 31.327(3) Å, 3 = 99.59(1)°, and Z = 8. The structure was solved by direct methods and refined by least squares to a final R = 0.055. The molecular structure of 3a shows the three phenyl containing substituents to have the planes of their ring systems tilted between 40° and 60° from the plane of the indene system due to steric repulsions.

scholarly journals Solid State Structure of 2,2,4,4,6,6-Hexa(β-naphthyloxo)cyclophosphazatriene and Dipole Moments of Hexa(aryloxo)cyclophosphazatrienes

1989 ◽  
Vol 44 (5) ◽  
pp. 575-581 ◽  
Author(s):  
Giuliano Bandoli ◽  
Umberto Casellato ◽  
Mario Gleria ◽  
Antonio Grassi ◽  
Enzo Montoneri ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Solid State ◽  
Crystal And Molecular Structure ◽  
Dipole Moments ◽  
X Ray ◽  
Substituent Group ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Solid State Conformation ◽  
Do So

The crystal and molecular structure of [NP(OC10H7)2]3 was determined by X-ray analysis.The dipole moments of this compound and of the hexa(phenoxo)cyclotriphosphazatrienes of formula [NP(OC6H3XX′Y)2]3 (X = X′ = H, Y = p-Br; X = m-CH3,. X′ = H. Y = p-Cl; X = X′ = m-CH3, Y = p-Cl; X = X′ = m-CH3, Y = H; X = X′ = H, Y = p-CH(CH3)2; X = X′ = H, Y = p-C(CH3)3) were measured in benzene at 25°C. Crystals of [NP(OC10H7)2]3 are monoclinic with unit cell dimensions a = 24.870(15), b = 7.712(8), c = 27.687(14) Å, β = 115.85(7)°; space group P21/c. The structure was refined to an agreement factor of 0.09. The phosphazene ring deviates (max. deviation 17°) from planarity. and mean distances (A) and angles (°) are P-N 1.58(1). P-O 1.58(1), O-C 1.41(2); P-N-P 120(1), N-P-N 119(1), P-O-C 124(2). The conformations of the naphthyloxo groups at P(2) and P(3) are similar, and different from the group at P(1).Dipole moment analysis showed that the solid state conformation changes in the solution state. The measured value was in agreement with a symmetric conformation in which at the O-P-O plane each naphthyloxo group is rotated by ca. 40-50° from the anti-coplanar arrangement relative to this plane. The dipole moment data for the p-substituted phenoxo derivatives agree with such a conformation, but the analysis of the dipole moment values of phosphazenes having phenoxo groups bearing more than one substituent group and p-CH(CH3)2 substituent failed to do so due to the inherent limitations of the method.

Crystal and Molecular Structure of 1,11-bis(Tropolone)-3,6,9-trioxaundecane · RbI

1980 ◽  
Vol 35 (12) ◽  
pp. 1533-1537 ◽  
Author(s):  
K. K. Chacko ◽  
W. Saenger
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Type Structure ◽  
The Other ◽  
Space Group ◽  
X Ray ◽  
Circular Structure ◽  
Cell Dimensions ◽  
Oxygen Atoms

Abstract The complex between the polyether ligand 1,11-bis(tropolone)-3,6,9-trioxaundecane and RbI crystallizes in space group P21/c with cell dimensions a = 11.383(4), b = 14.493(5), c = 16.122(6) Å and β = 111.02(5)° with Z = 4. The structure was solved on the basis of 3734 X-ray reflections measured on a diffractometer with CuKα-radiation and refined to an R of 0.101. The polyether wraps around the Rb+ in a circular structure. One of the tropolone rings is elevated in order to avoid collision. Rb+ is located 1.224(6) Å above the plane formed by five oxygen atoms of the ligand, it is coordinated to I -(3.666(2)Å) and to all oxygens. The Rb+ ··· O distances of the least electronegative “ester oxygens”, 3.14(1) Å and 3.18(1) Å are significantly longer compared to the other Rb+···O distances in the range 2.81(1) Å to 3.08(1) Å. The conformation about the C-C and C-O bonds of the ligand are gauche and trans as generally found in such molecules. The two tropolone seven-membered rings are slightly non-planar and display an envelope-type structure.

Crystal and Molecular Structure of Cycasin, (Z)-β-D-Glucopyranosyloxy-NNO-azoxymethane

1995 ◽  
Vol 48 (5) ◽  
pp. 1059 ◽  
Author(s):  
ME Tate ◽  
IM Delaere ◽  
GP Jones ◽  
ERT Tiekink
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Structure Analysis ◽  
Crystal And Molecular Structure ◽  
Crystal Structure Analysis ◽  
Monoclinic Space Group ◽  
Cell Dimensions ◽  
Cycas Revoluta ◽  
Unit Cell Dimensions

Characterization of cycasin , (Z)-β-D-glucopyranosyloxy-NNO-azoxymethane, from Cycas revoluta Thunb . is reported. A crystal structure analysis shows the azoxy substituents adopt a Z configuration. The colourless crystals are monoclinic, space group C2 with unit cell dimensions a 15.409(4), b 4.855(4), c 15.752(4) Ǻ, β 109.87(2)°, Z 4; the structure was refined to final R 0.033, 886 reflections with I ≥ 3.0σ(I) being used.

Perchlorato, Nitrato, and Acetylacetonato Complexes of Copper(I). The Crystal and Molecular Structure of Perchloratobis(tricyclohexyiphosphine)Copper(I)

1975 ◽  
Vol 53 (13) ◽  
pp. 1949-1957 ◽  
Author(s):  
Roderic J. Restivo ◽  
Abraham Costin ◽  
George Ferguson ◽  
Arthur J. Carty
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Infrared Spectra ◽  
Copper Atom ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Monoclinic Space Group ◽  
X Ray ◽  
Tertiary Phosphines ◽  
Cell Dimensions

Copper(I) perchlorate, nitrate, and acetylacetonate complexes of the types Cu(triphos)ClO4 (triphos = CH3C(CH2PPh2)3), Cu(Cy3P)2ClO4 (Cy3P = P(C6H11)3), Cu(triphos)NO3, Cu(Cy3P)2(HFac)(HFac = hexafluoroacetylacetonate), and Cu (Cy3P)2(TtFac) (TtFac = thienyltrifluoroacetylacetonate) have been synthesized by reduction of the corresponding perchlorate, nitrate, and acetylacetonates with tertiary phosphines. Infrared spectra indicate the presence of monodentate perchlorate groups in Cu(triphos)ClO4 and in Cu(Cy3P)2ClO4 and the crystal structure of the latter has been determined by a three-dimensional X-ray analysis using diffractometer data. The crystals are monoclinic, space group C2/c, with cell dimensions a = 18.159(6), b = 9.493(2), c = 22.182(3) Å, and β = 95.41(2)° and four molecules per unit cell. The structure was refined by block-diagonal least squares methods to a final R of 0.051 for 2617 reflections using anisotropic thermal parameters for the nonhydrogen atoms. The structure consists of discrete Cu(Cy3P)2ClO4 molecules with symmetry C2 separated by normal van der Waals distances. The copper atom is three-coordinate and the perchlorate anion is monodentate but disordered over two sites. Principal dimensions include: Cu—P 2.262(1) Å, Cu—O 2.220(7) Å, [Formula: see text][Formula: see text] and 99.8(2)°, and [Formula: see text]

Crystal and molecular structure of the m-bromobenzoate derivative of bisnorquassin

1970 ◽  
Vol 48 (2) ◽  
pp. 307-311 ◽  
Author(s):  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of the m-bromobenzoate derivative of bisnorquassin, C27H27O7Br, has been determined by the heavy atom method. The compound crystallizes in the orthorhombic system, space group P212121, with unit cell dimensions a = 20.09 ± 0.02 Å, b = 14.63 ± 0.02 Å, c = 8.06 + 0.01 Å and 4 molecules in the unit cell. Final atomic parameters have been obtained from a blockdiagonal least-squares refinement using anisotropic temperature parameters. The final agreement residual for 1665 observed reflections is R = 0.107.The structure of bisnorquassin previously proposed by Findlay and Cropp, on the basis of spectroscopic and chemical evidence, is shown to be essentially correct.

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