Information card for entry 4343512

Structure parameters

• Formula: C38 H44 Fe N2 P2
• Calculated formula: C38 H44 Fe N2 P2
• SMILES: [FeH]12345([P]6(CN(C[P]1(CN(C6)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Design and Characterization of Phosphine Iron Hydrides: Toward Hydrogen-Producing Catalysts.
• Authors of publication: Weber, Katharina; Weyhermüller, Thomas; Bill, Eckhard; Erdem, Özlen F; Lubitz, Wolfgang
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6928 - 6937
• a: 13.308 ± 0.002 Å
• b: 21.07 ± 0.003 Å
• c: 22.908 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6423.4 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No