Information card for entry 4344638

Structure parameters

• Formula: C38 H40 Cl2 Fe2 N2 O4 P2 S2
• Calculated formula: C38 H40 Cl2 Fe2 N2 O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P]2(CN(C[P]1(CN(Cc1ccccc1)C2)c1ccccc1)Cc1ccccc1)c1ccccc1)C#[O].ClCCl
• Title of publication: Effect of Bridgehead Steric Bulk on the Intramolecular C-H Heterolysis of [FeFe]-Hydrogenase Active Site Models Containing a P2N2 Pendant Amine Ligand.
• Authors of publication: Zheng, Dehua; Wang, Mei; Wang, Ning; Cheng, Minglun; Sun, Licheng
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 411 - 418
• a: 14.066 ± 0.0003 Å
• b: 17.9329 ± 0.0003 Å
• c: 16.3025 ± 0.0004 Å
• α: 90°
• β: 101.448 ± 0.001°
• γ: 90°
• Cell volume: 4030.4 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No