Information card for entry 4321734

Structure parameters

• Formula: C64 H64 Fe N10 O7
• Calculated formula: C64 H64 Fe N10 O7
• SMILES: [Fe]123(n4c5=C(c6c(NC(=O)C(C)(C)C)cccc6)c6[n]3c(=C(c3c(cccc3)NC(=O)C(C)(C)C)c3n2c(C(=c2[n]1c(cc2)C(=c4cc5)c1c(cccc1)NC(=O)C(C)(C)C)c1c(NC(=O)C(C)(C)C)cccc1)cc3)cc6)(N=O)N(=O)=O
• Title of publication: Syntheses, Characterization, and Structural Studies of Several (Nitro)(nitrosyl)iron(III) Porphyrinates: [Fe(Porph)(NO2)(NO)]
• Authors of publication: Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 100 - 108
• a: 16.1559 ± 0.0005 Å
• b: 18.692 ± 0.0008 Å
• c: 19.7779 ± 0.001 Å
• α: 90°
• β: 90.971 ± 0.006°
• γ: 90°
• Cell volume: 5971.8 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.1174
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No