Information card for entry 4085908

Structure parameters

• Formula: C36 H45 F4 Fe N3 P2
• Calculated formula: C36 H45 F4 Fe N3 P2
• SMILES: [FeH]12345([P]6(CN(C[P]1(CN(C6)Cc1ccccc1)C(C)(C)C)Cc1ccccc1)C(C)(C)C)[c]1([cH]2[cH]3[cH]4[cH]51)c1c(F)c(F)nc(F)c1F
• Title of publication: Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines as Electrocatalysts for the Oxidation of H2
• Authors of publication: Liu, Tianbiao; Liao, Qian; O’Hagan, Molly; Hulley, Elliott B.; DuBois, Daniel L.; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2747
• a: 14.3831 ± 0.0007 Å
• b: 14.5225 ± 0.0008 Å
• c: 17.3362 ± 0.0009 Å
• α: 81.2 ± 0.002°
• β: 75.996 ± 0.002°
• γ: 78.033 ± 0.002°
• Cell volume: 3417 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No