Information card for entry 4331910

Structure parameters

• Formula: C30 H48 Cr N O S4
• Calculated formula: C30 H48 Cr N O S4
• Title of publication: Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study
• Authors of publication: Kapre, Ruta; Ray, Kallol; Sylvestre, Isabelle; Weyhermüller, Thomas; DeBeer George, Serena; Neese, Frank; Wieghardt, Karl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3499 - 3509
• a: 9.4339 ± 0.0004 Å
• b: 17.3904 ± 0.0007 Å
• c: 19.6907 ± 0.0009 Å
• α: 90°
• β: 97.943 ± 0.005°
• γ: 90°
• Cell volume: 3199.4 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No