Information card for entry 7111104

Structure parameters

• Formula: C64 H64 Fe N9 O5
• Calculated formula: C64 H64 Fe N9.001 O5.001
• Title of publication: The first unambiguous determination of a nitrosyl-to-nitrite conversion in an iron nitrosyl porphyrin
• Authors of publication: Cheng, Lin; Khan, Masood A.; Richter-Addo, George B.; Powell, Douglas R.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 23
• Pages of publication: 2301
• a: 17.7905 ± 0.0014 Å
• b: 17.6238 ± 0.0013 Å
• c: 20.2731 ± 0.0016 Å
• α: 90°
• β: 111.519 ± 0.002°
• γ: 90°
• Cell volume: 5913.3 ± 0.8 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No