Information card for entry 7044863

Structure parameters

• Formula: C16 H11 Fe2 N O8 Se2
• Calculated formula: C16 H11 Fe2 N O8 Se2
• SMILES: [Fe]12([Se]3CN(C[Se]2[Fe]13(C#[O])(C#[O])C#[O])C(=O)OCc1ccccc1)(C#[O])(C#[O])C#[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: 7.8537 ± 0.0002 Å
• b: 9.3351 ± 0.0002 Å
• c: 14.4434 ± 0.0004 Å
• α: 100.188 ± 0.002°
• β: 100.216 ± 0.002°
• γ: 100.918 ± 0.002°
• Cell volume: 998.7 ± 0.05 ų
• Cell temperature: 114 ± 4 K
• Ambient diffraction temperature: 114 ± 4 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: 0.0245
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No