Information card for entry 4337310

Structure parameters

• Formula: C26 H20 Fe2 N O5 P S2
• Calculated formula: C26 H20 Fe2 N O5 P S2
• SMILES: [Fe]123([Fe]4([S]2CN(C[S]34)Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)(C#[O])(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: 9.8361 ± 0.0012 Å
• b: 10.0581 ± 0.0013 Å
• c: 14.3251 ± 0.0017 Å
• α: 95.202 ± 0.01°
• β: 105.16 ± 0.009°
• γ: 105.407 ± 0.009°
• Cell volume: 1299.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1104
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No