Information card for entry 4321732

Structure parameters

• Formula: C70 H69 Cl Fe N10 O7
• Calculated formula: C70 H69 Cl Fe N9.575 O6.135
• 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: 18.094 ± 0.003 Å
• b: 18.094 ± 0.003 Å
• c: 18.939 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6200 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No