Information card for entry 4337309

Structure parameters

• Formula: C30 H38 Fe2 N O3 P3 S2
• Calculated formula: C30 H38 Fe2 N O3 P3 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])([P](C)(C)C)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: 10.3282 ± 0.0009 Å
• b: 10.851 ± 0.001 Å
• c: 16.2529 ± 0.0017 Å
• α: 77.338 ± 0.005°
• β: 85.894 ± 0.006°
• γ: 69.482 ± 0.005°
• Cell volume: 1664.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No