Information card for entry 4344637

Structure parameters

• Formula: C75 H61 B Cl4 F24 Fe2 N2 O4 P2 S2
• Calculated formula: C75 H61 B Cl4 F24 Fe2 N2 O4 P2 S2
• SMILES: [Fe]1234([P]5(CN(Cc6ccccc6)C[P]2(CN(C5)Cc2ccccc2)c2ccccc2)c2ccccc2)([S]2[Fe]1(C#[O])(C#[O])([S]4C3C(CC)(C2)CC)C#[O])C#[O].c1(cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.ClCCl.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: 13.0997 ± 0.0013 Å
• b: 17.3147 ± 0.0016 Å
• c: 21.0259 ± 0.0019 Å
• α: 111.2 ± 0.006°
• β: 107.729 ± 0.006°
• γ: 91.89 ± 0.007°
• Cell volume: 4179.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2173
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.294
• Weighted residual factors for all reflections included in the refinement: 0.3415
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No