Information card for entry 4331911

Structure parameters

• Formula: C56 H66 As Cr N2 O S4
• Calculated formula: C56 H66 As Cr N2 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: 10.0423 ± 0.0006 Å
• b: 19.7433 ± 0.0012 Å
• c: 26.8 ± 0.002 Å
• α: 90°
• β: 96.93 ± 0.02°
• γ: 90°
• Cell volume: 5274.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No