Information card for entry 4322764

Structure parameters

• Formula: C64 H64 Fe N9 O7
• Calculated formula: C64 H60.517 Fe N9 O7
• Title of publication: (Nitro)Iron(III) Porphyrins. EPR Detection of a Transient Low-Spin Iron(III) Complex and Structural Characterization of an O Atom Transfer Product
• Authors of publication: Orde Q. Munro; W. Robert Scheidt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 2308 - 2316
• a: 23.53 ± 0.002 Å
• b: 10.0822 ± 0.0005 Å
• c: 48.748 ± 0.003 Å
• α: 90°
• β: 92.145 ± 0.005°
• γ: 90°
• Cell volume: 11556.6 ± 1.3 ų
• Cell temperature: 127 ± 2 K
• Ambient diffraction temperature: 127 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections: 0.1546
• Weighted residual factors for significantly intense reflections: 0.1313
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No