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Artículo
Mechanism of surface dehydration of anatase (TiO2)
(American Institute of Physics Publising LLC, 1985)
A comparative study of the dehydration of the (001) and (111) surfaces of TiO2 (anatase) has been made starting from a master equation and introducing suitable transition probabilities. From the experimental data considered, ...
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
X-ray Structure and Molecular-Packing Analysis of l'-(p-Bromophenyl)-3'-ethyl- 1 ',3 ',4',5 '-tetrahy dro- 1,2-dideo xy-D-glycero-ot-D-galacto-heptofuranoso[ 2, l-d]imidazole- 2'-thione Monohydrate
(International Union of Crystallography, 1985)
6- (p-Bromophenyl)-4-ethyl-3-hydroxy-2- (1,2,3-trihydroxypropyl)-2,3,3 a,5,6,6 a-hexahydrofuro- [2,3-d]imidazole-5(4H)-thione monohydrate, C16H21- BrN2OsS.H20, Mr----451.3, orthorhombic, P21212 l, a = 6.073 (3), b = ...
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 5-fl-D-Galactopyranosyl- 1,3-dimethylbarbituric Acid Monohydrate,* C12H1sN2Os.H20
(International Union of Crystallography, 1985)
Mr=336'30, orthorhombic, P21212 ~, a= 9.147(1), b=23.054(2), c=6.921(1)A, V= 1459.5(3)A 3, Z=4, Dm=l'53(1), Dx= 1.531Mgm -3, MoKa, 2=0.7107A, #=0.12mm -1, F(000)= 712, T= 300K, R =0.055 for 1623 observed independent ...
Artículo
Structure and Absolute Configuration of l'-(p-Bromophenyl)-3'-ethyl-l',Y,4',5'- tetrahydro- 1,2-dideoxy-u-L-glucofuranoso[2,l-d]imidazole-2'-thione Monohydrate,* C15H19BrN204S.H20
(International Union of Crystallography, 1985)
M r = 421-30, monoclinic, P2~, a = 7.531 (1), b=8.148(4), c= 14. 625 (2) ,~, fl=97.14(1) °, V= 890.5 (5) ,~3, Z= 2, Din= 1.58 (1), Dx= 1.571 Mg m -3, Mo Kct, 2 = 0.7107 ,~,/~ = 2.42 mm -1, F(000)=432, T= 300 K, R =0.065 ...
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 ...