Information card for entry 7005027

Structure parameters

• Formula: C13 H9 Fe2 N O7 S2
• Calculated formula: C13 H9 Fe2 N O7 S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)Cc1occc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 7.5684 ± 0.0015 Å
• b: 10.878 ± 0.002 Å
• c: 12.426 ± 0.003 Å
• α: 111.59 ± 0.03°
• β: 96.93 ± 0.03°
• γ: 108.3 ± 0.03°
• Cell volume: 870.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No