Information card for entry 4315650

Structure parameters

• Formula: C52 H54 Cl4 N S6 V
• Calculated formula: C52 H54 Cl4 N S6 V
• Title of publication: Six-Membered Electron Transfer Series [V(dithiolene)3]z (z= 1+, 0, 1-, 2-, 3-, 4-). An X-ray Absorption Spectroscopic and Density Functional Theoretical Study
• Authors of publication: Stephen Sproules; Thomas Weyhermüller; Serena DeBeer; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5241 - 5261
• a: 33.385 ± 0.002 Å
• b: 14.5301 ± 0.0007 Å
• c: 23.1758 ± 0.0012 Å
• α: 90°
• β: 111.726 ± 0.005°
• γ: 90°
• Cell volume: 10443.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No