Information card for entry 4109490

Structure parameters

• Formula: C31 H39 Fe2 N2 O4 P S2
• Calculated formula: C31 H39 Fe2 N2 O4 P S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])[P](C)(C)C
• Title of publication: A Mixed-Valent, Fe(II)Fe(I), Diiron Complex Reproduces the Unique Rotated State of the [FeFe]Hydrogenase Active Site
• Authors of publication: Tianbiao Liu; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7008 - 7009
• a: 8.6604 ± 0.0015 Å
• b: 22.787 ± 0.004 Å
• c: 16.7 ± 0.003 Å
• α: 90°
• β: 90.361 ± 0.01°
• γ: 90°
• Cell volume: 3295.6 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1475
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No