Information card for entry 4108812

Structure parameters

• Formula: C8 H24 Fe4 N6 O4 S4
• Calculated formula: C8 H24 Fe4 N6 O4 S4
• SMILES: C[N+](C)(C)C.N(=O)[Fe]12345[S]6[Fe]7894(N=O)[S]4[Fe]%1038(N=O)([S]17)[S]2[Fe]5694%10N=O.C[N+](C)(C)C
• Title of publication: Transformation of Dinitrosyl Iron Complexes [(NO)2Fe(SR)2]- (R = Et, Ph) into [4Fe-4S] Clusters [Fe4S4(SPh)4]2-: Relevance to the Repair of the Nitric Oxide-Modified Ferredoxin [4Fe-4S] Clusters
• Authors of publication: Chih-Chin Tsou; Zong-Sian Lin; Tsai-Te Lu; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17154 - 17160
• a: 10.8158 ± 0.0006 Å
• b: 12.6567 ± 0.0007 Å
• c: 16.287 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No