Information card for entry 4337311

Structure parameters

• Formula: C28 H29 Fe2 N O4 P2 S2
• Calculated formula: C28 H29 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]1CN(C[S]34)Cc1c([P]2(c2ccccc2)c2ccccc2)cccc1)([P](C)(C)C)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Redox Reactions of [FeFe]-Hydrogenase Models Containing an Internal Amine and a Pendant Phosphine.
• Authors of publication: Zheng, Dehua; Wang, Mei; Chen, Lin; Wang, Ning; Sun, Licheng
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1555 - 1561
• a: 9.8055 ± 0.0013 Å
• b: 13.574 ± 0.002 Å
• c: 22.372 ± 0.003 Å
• α: 90°
• β: 90.992 ± 0.007°
• γ: 90°
• Cell volume: 2977.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1177
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No