Information card for entry 4113285

Structure parameters

• Formula: Cr Cs2 H12 O14 S2
• Calculated formula: Cr Cs2 H12 O14 S2
• SMILES: [O-]S(=O)(=O)[O-].[Cs+].[OH2][Cr]([OH2])([OH2])([OH2])([OH2])[OH2].[O-]S(=O)(=O)[O-].[Cs+]
• Title of publication: Electronic and Molecular Structure of High-Spin d4 Complexes: Experimental and Theoretical Study of the [Cr(D2O)6]2+ Cation in Tutton's Salts
• Authors of publication: Christopher Dobe; Christopher Noble; Graham Carver; Philip L. W. Tregenna-Piggott; Garry J. McIntyre; Anne-Laure Barra; Antonia Neels; Stefan Janssen; Fanni Juranyi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16639 - 16652
• a: 6.3352 ± 0.0009 Å
• b: 12.8689 ± 0.0013 Å
• c: 9.4987 ± 0.0013 Å
• α: 90°
• β: 106.283 ± 0.011°
• γ: 90°
• Cell volume: 743.34 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No