Information card for entry 7005029

Structure parameters

• Formula: C13 H8 Br Fe2 N O6 S3
• Calculated formula: C13 H8 Br Fe2 N O6 S3
• SMILES: Brc1sc(CN2C[S]3[Fe]4([Fe]3([S]4C2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])cc1
• Title of publication: Fe-S complexes containing five-membered heterocycles: novel models for the active site of hydrogenases with unusual low reduction potential.
• Authors of publication: Jiang, Shi; Liu, Jianhui; Shi, Yu; Wang, Zhen; Akermark, Björn; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 896 - 902
• a: 9.16 ± 0.004 Å
• b: 18.101 ± 0.008 Å
• c: 12.148 ± 0.006 Å
• α: 90°
• β: 109.265 ± 0.008°
• γ: 90°
• Cell volume: 1901.4 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.089
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No