Information card for entry 4343511

Structure parameters

• Formula: C38 H56 Fe N2 P2
• Calculated formula: C38 H56 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: 11.2947 ± 0.0009 Å
• b: 13.2298 ± 0.001 Å
• c: 13.251 ± 0.002 Å
• α: 97.863 ± 0.008°
• β: 115.104 ± 0.006°
• γ: 93.743 ± 0.006°
• Cell volume: 1759.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No