Information card for entry 4110051

Structure parameters

• Formula: C28 H58 Fe2 K N4 O12 S2
• Calculated formula: C28 H58 Fe2 K N4 O12 S2
• SMILES: C(C)(C)(C)[S]1[Fe](N=O)(N=O)[S](C(C)(C)C)[Fe]1(N=O)N=O.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• 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: 9.3586 ± 0.0002 Å
• b: 9.8599 ± 0.0002 Å
• c: 11.6271 ± 0.0003 Å
• α: 93.428 ± 0.001°
• β: 97.556 ± 0.001°
• γ: 101.899 ± 0.001°
• Cell volume: 1036.53 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0548
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No