Information card for entry 4344636

Structure parameters

• Formula: C69 H49 B F24 Fe2 N2 O4 P2 S2
• Calculated formula: C69 H49 B F24 Fe2 N2 O4 P2 S2
• 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: 12.7716 ± 0.0009 Å
• b: 16.7649 ± 0.0012 Å
• c: 17.7755 ± 0.0012 Å
• α: 101.786 ± 0.001°
• β: 90.048 ± 0.001°
• γ: 97.417 ± 0.001°
• Cell volume: 3693.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1285
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No