Information card for entry 7107681

Structure parameters

• Formula: C49 H39 Br Fe N4 O
• Calculated formula: C49 H39 Br Fe N4 O
• SMILES: [Fe]123(Br)[n]4c5=C(C6NC=C([C]3=6C)C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)c1ccccc1.O1CCCC1
• 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: 12.4227 ± 0.0009 Å
• b: 25.958 ± 0.002 Å
• c: 13.1178 ± 0.0012 Å
• α: 90°
• β: 114.087 ± 0.005°
• γ: 90°
• Cell volume: 3861.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1189
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No