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Artículo
Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine
(International Union of Crystallography, 1984)
A computer program has been developed to study the lattice dynamics of molecular crystals in the harmonic approximation with the external Born-yon KS.rm~n formalism and an atom-atom potential function. Dispersion curves ...
Artículo
Lattice-Dynamical Calculation of Second-Order Thermal Diffuse Scattering in Molecular Crystals
(International Union of Crystallography, 1985)
A computer procedure has been developed to calculate second-order thermal diffuse scattering (TDS) intensity for molecular crystals from latticedynamical calculations with an atom-atom potential in the Born-von K~irmfin ...
Artículo
Structure of 4-(~-D-Erythrofuranosyl)-3-methyl- l-(p-tolyl)-4-imidazoline-2-thione Monohydrate, C 15H18N203S.H20
(International Union of Crystallography, 1983)
Mr=324.4, orthorhombic, P212t2 ~, a= 32.150(5), b=10.215(1), c=4.805(1)A, V= 1578.0 (4)/~3, Z = 4, D x = 1.36 Mg m -a, 2(Cu Ka) = 1.5418A, #=1.953mm -1, T=300K, final R= 0.050 for 1361 observed [I>2tr(I)] independent ...
Artículo
Structure and Absolute Configuration of 4-(a-D-Erythrofuranosyl)-1,3-dihydro-3-methyll-( p-tolyl)-2H-imidazole-2-thione, C 15 H18N2038
(International Union of Crystallography, 1985)
M r = 306.4, monoclinic, P21, a = 14.686 (6), b=5.359(4), c=9.439(3) A, fl=98.68(3) ° , V= 734.4 (7)/I,3, Z = 2, D x = 1.38 Mg m -3, 2(Mo Kct) = 0.7107 A, /t = 0-22 mm -1, F(000) = 324, T= 300 K, final R=0.042 (wR=0.037) ...
Artículo
Structure of l-(p-Ethoxyphenyl)-1,3-dihydro-3-phenyl-2H-benzimidazole-2-thione, C2IHlaN2OS
(International Union of Crystallography, 1984)
Mr=346-4, orthorhombic, P212121, a= 7.600(1), b= 11.132(2), c=20.767 (3)A, v= 1756.9(5)A 3, z=4, Dx=1.31Mgm -3, 2(CuKct) =.1.5418/k, /~= 1.67mm -1, F(000)=728, T= 300 K. Final R = 0.049 for 1531 observed independent ...
Artículo
Lattice Dynamical Calculation of First-Order Thermal Diffuse Scattering in Phenothiazine
(International Union of Crystallography, 1985)
A computer program has been developed to calculate first-order thermal diffuse scattering (TDS) intensity from eigenvectors and eigenvalues of the dynamical matrix obtained within the harmonic approximation with an ...
Artículo
Structure of 1,3-Dihydro-4-[(2R)-2,5-dihydro-2-furyl]-3-phenyl-l-(p-tolyl)-2H-imidazole- 2-thione, C20HlsN2OS
(International Union of Crystallography, 1985)
Mr=334.4, orthorhombic, P212~2 ~, a= 9.366(4), b=20.616(5), c=9.137(4)A, V= 1764 (1) A 3, Z = 4, D x = 1.26 Mg m -3, 2(Mo Ka) = 0.7107 A, g = 0.18 mm -~, F(000) = 704, T= 300 K, final R--0.056 (wR =0.052) for 1979 ...
Artículo
First- and Second-Order Thermal Diffuse Scattering (TDS) Intensity in Molecular Crystals: Influence on Crystal Structure Parameters
(International Union of Crystallography, 1985)
First- and second-order thermal diffuse scattering (TDS) intensities are calculated in the long-wave approximation allowing for dispersion (LWD) in monoclinic phenothiazine from polarization vectors and lattice-mode ...