Information card for entry 4336836

Structure parameters

• Formula: C49 H64 B3 F12 Fe2 N13 O5
• Calculated formula: C49 H64 B3 F12 Fe2 N13 O5
• Title of publication: Non-Heme Mononitrosyldiiron Complexes: Importance of Iron Oxidation State in Controlling the Nature of the Nitrosylated Products
• Authors of publication: Amit Majumdar; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13292 - 13294
• a: 13.7005 ± 0.0006 Å
• b: 14.864 ± 0.0007 Å
• c: 18.98 ± 0.0009 Å
• α: 67.497 ± 0.001°
• β: 73.72 ± 0.001°
• γ: 76.605 ± 0.001°
• Cell volume: 3393.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes