Information card for entry 4343513

Structure parameters

• Formula: C40 H59 Cl Fe N2 O0.5 P2
• Calculated formula: C40 H59 Cl Fe N2 O0.5 P2
• 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: 13.1831 ± 0.001 Å
• b: 13.2434 ± 0.0009 Å
• c: 13.4648 ± 0.0008 Å
• α: 95.545 ± 0.005°
• β: 116.869 ± 0.004°
• γ: 111.468 ± 0.006°
• Cell volume: 1851.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No