Information card for entry 7044862

Structure parameters

• Formula: C11 H9 Fe2 N O8 Se2
• Calculated formula: C11 H9 Fe2 N O8 Se2
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[Se]1CN(C[Se]23)C(=O)OCC)#[O]
• Title of publication: Chalcogenide substitution in the [2Fe] cluster of [FeFe]-hydrogenases conserves high enzymatic activity
• Authors of publication: Kertess, L.; Wittkamp, F.; Sommer, C.; Esselborn, J.; Rüdiger, O.; Reijerse, E. J.; Hofmann, E.; Lubitz, W.; Winkler, M.; Happe, T.; Apfel, U.-P.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 9.78531 ± 0.0001 Å
• b: 8.65801 ± 0.00011 Å
• c: 20.60799 ± 0.0002 Å
• α: 90°
• β: 102.844 ± 0.001°
• γ: 90°
• Cell volume: 1702.25 ± 0.03 ų
• Cell temperature: 111 ± 1 K
• Ambient diffraction temperature: 111 ± 1 K
• Number of distinct elements: 6
• 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: 0.0181
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No