Information card for entry 4104543

Structure parameters

• Formula: C65 H71 Fe N5 O2 P2
• Calculated formula: C65 H71 Fe N5 O2 P2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(N=O)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dinitrosyl Iron Complexes Relevant to Rieske Cluster Nitrosylation
• Authors of publication: Zachary J. Tonzetich; Loi H. Do; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7964 - 7965
• a: 10.7691 ± 0.0011 Å
• b: 19.3 ± 0.002 Å
• c: 27.719 ± 0.003 Å
• α: 90°
• β: 91.406 ± 0.002°
• γ: 90°
• Cell volume: 5759.5 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No