Information card for entry 4110052

Structure parameters

• Formula: C44 H48 Fe N3 O2 P2 S2
• Calculated formula: C44 H48 Fe N3 O2 P2 S2
• Title of publication: EPR, UV-Vis, IR, and X-ray Demonstration of the Anionic Dimeric Dinitrosyl Iron Complex [(NO)2Fe(μ-StBu)2Fe(NO)2]-: Relevance to the Products of Nitrosylation of Cytosolic and Mitochondrial Aconitases, and High-Potential Iron Proteins
• Authors of publication: Chih-Chin Tsou; Tsai-Te Lu; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12626 - 12627
• a: 13.7977 ± 0.0014 Å
• b: 10.515 ± 0.001 Å
• c: 29.192 ± 0.003 Å
• α: 90°
• β: 100.057 ± 0.002°
• γ: 90°
• Cell volume: 4170.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No