Information card for entry 4127915

Structure parameters

• Formula: C56 H74 Fe N2 O P4
• Calculated formula: C44 H48 Fe N2 P4
• SMILES: [FeH2]123[P]4(CC[P]1(c1ccccc1)c1ccccc1)CN(C[P]2(CC[P]3(c1ccccc1)c1ccccc1)CN(C4)c1ccccc1)c1ccccc1
• Title of publication: H₂ Binding, Splitting, and Net Hydrogen Atom Transfer at a Paramagnetic Iron Complex.
• Authors of publication: Prokopchuk, Demyan E.; Chambers, Geoffrey M.; Walter, Eric D.; Mock, Michael T.; Bullock, R. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 5
• Pages of publication: 1871 - 1876
• a: 34.86 ± 0.04 Å
• b: 11.175 ± 0.011 Å
• c: 23.4 ± 0.02 Å
• α: 90°
• β: 110.5 ± 0.04°
• γ: 90°
• Cell volume: 8538 ± 15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No