Information card for entry 4110280

Structure parameters

• Formula: C49 H62 Fe N4 Na O7
• Calculated formula: C49 H55 Fe N4 Na O7
• SMILES: c1ccccc1c1n2[Fe]34([N](Cc5ccc6c7ccccc7O4)(Cc2cc1)Cc1n3c(cc1)c1ccccc1)n56.C[O]1CC[O](C)[Na]21([O](C)CC[O]2C)([O]1CCCC1)[O]1CCCC1
• Title of publication: N2O Activation and Oxidation Reactivity from a Non-Heme Iron Pyrrole Platform
• Authors of publication: W. Hill Harman; Christopher J. Chang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15128 - 15129
• a: 11.994 ± 0.002 Å
• b: 16.762 ± 0.003 Å
• c: 23.8 ± 0.005 Å
• α: 90°
• β: 100.615 ± 0.003°
• γ: 90°
• Cell volume: 4703 ± 1.5 ų
• Cell temperature: 160.2 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: 0.1198
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 2.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No