Information card for entry 7107684

Structure parameters

• Formula: C46.5 H33 B Cl3 F4 Fe N5 O
• Calculated formula: C46.5 H33 B Cl3 F4 Fe N5 O
• Title of publication: Interior Aliphatic C-H Bond Activation on Iron(II) N-Confused Porphyrin through Synergistic Nitric Oxide Binding and Iron Oxidation
• Authors of publication: Wei-Min Ching; Chen-Hsiung Hung
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4989
• a: 35.1501 ± 0.0017 Å
• b: 13.7918 ± 0.0006 Å
• c: 19.1196 ± 0.0009 Å
• α: 90°
• β: 119.319 ± 0.003°
• γ: 90°
• Cell volume: 8081.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No