Information card for entry 7004117

Structure parameters

• Formula: C8 H10 B10 Fe2 O6 S2
• Calculated formula: C8 H10 B10 Fe2 O6 S2
• SMILES: [Fe]12([Fe]3(C#[O])(C#[O])(C#[O])[S]1[C]1456[C]789([S]23)[BH]231[BH]1%10%11[BH]%12%13%14[BH]%15%161[BH]1%17%12[BH]47([BH]5%131[BH]62%10%14)[BH]9%16%17[BH]83%11%15)(C#[O])(C#[O])C#[O]
• Title of publication: Influence of an electron-deficient bridging o-carborane on the electronic properties of an [FeFe] hydrogenase active site model
• Authors of publication: Schwartz, Lennart; Eriksson, Lars; Lomoth, Reiner; Teixidor, Francesc; Viñas, Clara; Ott, Sascha
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2379 - 2381
• a: 11.496 ± 0.008 Å
• b: 13.232 ± 0.006 Å
• c: 13.727 ± 0.005 Å
• α: 90°
• β: 110.86 ± 0.017°
• γ: 90°
• Cell volume: 1951.2 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No