Information card for entry 4321731

Structure parameters

• Formula: C49 H38 Cl2 Fe N6 O7
• Calculated formula: C49 H37.6 Cl2 Fe N6 O7
• 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: 15.62 ± 0.003 Å
• b: 15.62 ± 0.003 Å
• c: 18.649 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4550.1 ± 1.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1818
• Weighted residual factors for significantly intense reflections: 0.1539
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No