Information card for entry 4104542

Structure parameters

• Formula: C29 H41 Fe N4 O2
• Calculated formula: C29 H41 Fe N4 O2
• SMILES: [Fe]1([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)(N=O)N=O
• 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: 17.131 ± 0.003 Å
• b: 13.08 ± 0.002 Å
• c: 13.497 ± 0.002 Å
• α: 90°
• β: 107.38 ± 0.002°
• γ: 90°
• Cell volume: 2886.2 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1137
• 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