Crystal and molecular structure of CuSiF6•4H2O

1969 ◽  
Vol 47 (20) ◽  
pp. 3859-3861 ◽  
Author(s):  
M. J. R. Clark ◽  
J. E. Fleming ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Fluorine Atom ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Space Group ◽  
Anisotropic Temperature ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Atomic Parameters

The structure of CuSiF6•4H2O has been shown to consist of chains of [Cu(H2O)4F2] and [SiF6] octahedra linked through a common fluorine atom. The space group is monoclinic P21/a, with cell dimensions a = 7.22 ± 0.01 Å, b = 9.64 ± 0.01 Å, c = 5.36 ± 0.01 Å and β = 105.2 ± 0.3°. There are 2 molecules in the unit cell and the copper and silicon atoms occupy centers of symmetry. Atomic parameters have been obtained from a block diagonal least squares refinement using anisotropic temperature parameters. The final agreement residual for 574 observed reflections is R = 0.083.

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.

scholarly journals The crystal and molecular structure of NaBF3OH

1970 ◽  
Vol 48 (3) ◽  
pp. 405-409 ◽  
Author(s):  
M. J. R. Clark ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Hydroxyl Group ◽  
Hexagonal System ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Temperature ◽  
Final Agreement ◽  
Atomic Parameters

The crystal and molecular structure of sodium hydroxytrifluoborate, NaBF3OH, has been established by X-ray analysis. This compound crystallizes in the hexagonal system, space group P63 with cell parameters a = 8.084 Å and c = 7.958 Å. There are 6 molecules in the unit cell. Atomic parameters have been obtained from a block-diagonal least-squares refinement using anisotropic temperature parameters for boron and fluorine, and isotropic temperature parameters for sodium. The final agreement residual for 195 observed reflections is R = 0.090.The [BF3OH]− anions are distorted tetrahedra. It was not possible to distinguish between the positions of the fluorine atoms and the isoelectronic hydroxyl group.

Crystal and Molecular Structure of 2-Bromo-11-ethyl-5,9-dimethoxytetracyclo[5.4.1.14,12•18,11]tetradecan-3-one, C18H27BrO3

1971 ◽  
Vol 49 (15) ◽  
pp. 2497-2500 ◽  
Author(s):  
R. F. Dunphy ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Monoclinic System ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The molecular structure of 2-bromo-11-ethyl-5,9-dimethoxytetracyclo[5.4.1.14,12•18,11]tetradecan-3-one, C18H27BrO3, synthesized in an attempt to develop a method of conversion from an advanced relay compound to the alkaloid delphinine, has been determined by the heavy atom method. The compound crystallizes in the monoclinic system, space group P21/c, with unit cell dimensions a = 9.684(9), b = 13.481(15), c = 12.988(14) Å, β = 99.47(7)°, and four molecules in the unit cell. The atomic parameters were refined by block-diagonal least squares using anisotropic thermal parameters. The hydrogen atom positions were established but the parameters were not refined. The final agreement residual for 816 observed reflections is R = 0.044.The stereochemistry of the compound was found to be unsuitable for the delphinine synthesis.

Crystal and Molecular Structure of Dichlorobis(4-methylpyridine)zinc(II), Zn(4-CH3Py)2Cl2

1971 ◽  
Vol 49 (21) ◽  
pp. 3418-3424 ◽  
Author(s):  
H. Lynton ◽  
M. C. Sears
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Thermal Parameters ◽  
Zinc Atom ◽  
Final Agreement ◽  
Atomic Parameters ◽  
Block Diagonal

Crystals of dichlorobis(4-methylpyridine)zinc(II), Zn(4-CH3Py)2Cl2, are monoclinic, space groupP21/c, with a = 14.294(13), b = 7.885(8), c = 13.473(11) Å, β = 100.60(5)° and 4 molecules in the unit cell. The final atomic parameters were obtained from a block-diagonal least squares refinement using anisotropic thermal parameters. The hydrogen atom positions were established but the parameters were not refined. The final agreement residual for 1348 observed reflections is R = 0.043. The zinc atom is tetrahedrally coordinated.

The crystal and molecular structure of 1,1-bis(diphenylphosphino)-2,2-dimethylhydrazine

1976 ◽  
Vol 54 (5) ◽  
pp. 738-743 ◽  
Author(s):  
J. Brian Faught
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Space Group ◽  
Block Diagonal

The structure of 1,1-bis(diphenylphosphino)-2,2-dimethylhydrazine, [(C6H5)2P]2NN(CH3)2 has been determined crystallographically. The compound crystallizes from n-heptane in the space group P21/c with a = 8.910(1), b = 9.686(1), c = 27.489(4) Å, and β = 102.94(2)° with four molecules per unit cell. The structure was solved from 2669 independent reflections with I > 3σ(I) and refined by block diagonal least squares methods to R = 0.032 and Rω = 0.048. Each diphenylphosphino group is bonded to the same hydrazine nitrogen and the geometry about this nitrogen is nearly planar. The average dimensions of the structure are P—C = 1.828 ± 0.005, P—N = 1.715 ± 0.014, N—N = 1.451, and N—C = 1.457 ± 0.003 Å, [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text].

Die Kristall- und Molekülstruktur von β -Bromo(2-diäthylaminoäthanolato)kupfer(ll) / The Crystal and Molecular Structure of β-Bromo(2-diethylaminoethanolato)copper(II)

1975 ◽  
Vol 30 (1-2) ◽  
pp. 14-18 ◽  
Author(s):  
R. Mergehenn ◽  
L. Merz ◽  
W. Haase
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Unit Cell ◽  
Triclinic Space Group ◽  
Polymeric Structure ◽  
Space Group ◽  
X Ray

The crystal and molecular structure of β-bromo(diethylaminoethanolato)copper(II) has been determined from three dimensional X-ray diffractometer data. The compound crystallizes in the triclinic space group Pï with one dimer in a unit cell of dimensions α=10.180(II), b=7.999(9), c=6.227(7) Å and a=110.69(4), β=103.12(4), γ=73.82(4)[°]. The structure was refined by least-squares methods using 1944 independent reflexions to give a final R-index of 0,05. The molecule consists of dimeric Cu2O2-units with Cu—O distances of 1.900(4) Å and 1.914(4) A, respectively. The dimers are additional bridged by bromines, so that a “polymeric” structure results; Cu—Br distances are 2.357(2) and 3.660(2) A, respectively. The Cu—Cu distances are 3.003(2) (oxygen bridges) and 4.506(2) Å (bromine bridges).

The crystal and molecular structure of fluorene

1955 ◽  
Vol 227 (1169) ◽  
pp. 200-214 ◽  
Keyword(s):  
Molecular Structure ◽  
Least Squares ◽  
Experimental Error ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Carbon Skeleton ◽  
Two Dimensional ◽  
Trial And Error ◽  
Orthorhombic System ◽  
Space Group

Fluorene, C 13 H 10 , crystallizes in the orthorhombic system, space group Pnam with four molecules per unit cell. The molecule possesses a plane of symmetry which is parallel to the (001) plane of the crystal. The structure has been determined by trial-and-error methods, followed (i) by a least-squares refinement and (ii) by two-dimensional Fourier syntheses. The results from the two methods of refinement are compared and for (ii) a method is given for systematically correcting for overlapping of atoms in projections. The accuracy of the co-ordinates given by these methods is discussed in detail, and it is concluded that the co-ordinates adopted are correct to ±0.017 Å. The carbon skeleton is planar to within the experimental error and the equation of the plane is y = 1.4375 x + 11.0947.

scholarly journals Crystal and Molecular Structure of the 1:1 Complex of Chloral Hydrate and 7-Bromo-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

1971 ◽  
Vol 49 (20) ◽  
pp. 3401-3404 ◽  
Author(s):  
R. F. Dunphy ◽  
H. Lynton
Keyword(s):  
Chloral Hydrate ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Unit Cell ◽  
Orthorhombic System ◽  
Cell Dimensions ◽  
Final Agreement ◽  
Unit Cell Dimensions ◽  
Heavy Atom Method ◽  
Atomic Parameters

The structure of a 1:1 complex of chloral hydrate and 7-bromo-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one has been determined by the heavy atom method. The complex crystallizes in the orthorhombic system, space group Pbca, with unit cell dimensions a = 13.45(1), b = 26.74(2), c = 11.23(1) Å and 8 molecules in the unit cell. The 1:1 complex of chloral hydrate and diazepam, 7-chloro-2,3-dihydro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one, is isomorphous with the above compound and has unit cell dimensions a = 13.43(1), b = 26.60(2), c = 11.20(1) Å. The final atomic parameters have been obtained from a block-diagonal least squares refinement using anisotropic thermal parameters. The final agreement residual for 575 observed reflections is R = 0.079.The structure consists of chains of chloral hydrate and Br-diazepam molecules linked by hydrogen bonds.

Crystal and Molecular Structure of tetrakis(4-Methylpyridine)nickel(II)perchlorate, [Ni(II)(C6H7N)4][ClO4]2

1973 ◽  
Vol 51 (12) ◽  
pp. 1952-1958 ◽  
Author(s):  
N. Bose ◽  
H. Lynton
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Nickel Atom ◽  
Monoclinic Space Group ◽  
Perchlorate Ion ◽  
Square Planar ◽  
Final Agreement ◽  
Atomic Parameters

Crystals of tetrakis(4-methylpyridine)nickel(II)perchlorate, Ni(C6H7N)4(ClO4)2, are monoclinic, space group C2/c, with a = 18.38(1), b = 10.71(1), c = 15.58(1) Ǻ, β = 109.83(5)°, and four molecules in the unit cell. The final atomic parameters were obtained from a block-diagonal least squares refinement using anisotropic thermal parameters. The hydrogen atom positions were established but the parameters were not refined. The final agreement residual for 1199 observed reflections is R = 0.049. The structure consists of discrete Ni(C6H7N)42+ and ClO4− groups. The perchlorate ion is disordered. The 4-methyl-pyridine rings are in a square planar arrangement about the nickel atom.

Crystal and Molecular Structure of Hexaaquocobalt(II)–Hexafluorosilicate(IV), [Co(H2O)6][SiF6]

1973 ◽  
Vol 51 (2) ◽  
pp. 227-229 ◽  
Author(s):  
H. Lynton ◽  
P-Y. Siew
Keyword(s):  
Molecular Structure ◽  
Hydrogen Atom ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Thermal Parameters ◽  
Final Agreement ◽  
Heavy Atom Method ◽  
Atomic Parameters

The structure of hexaaquocobalt(II)-hexafluorosilicate(IV) has been determined by the heavy atom method. The compound crystallizes in the space group [Formula: see text], with three molecules in the hexagonal unit cell of dimensions a = 9.358(16), c = 9.712(14) Å. The atomic parameters were refined by block diagonal least squares using anisotropic thermal parameters. The hydrogen atom positions were established but the parameters were not refined. The final agreement residual for 151 observed reflections is R = 0.043.The structure consists of discrete Co(H2O)62+ and (SiF6)2− octahedra joined systematically by [Formula: see text] hydrogen bonds into chains parallel to the [Formula: see text] axis.

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