Information card for entry 4111430

Structure parameters

• Formula: C11 H24 Cl2 Fe N2 Ni S2
• Calculated formula: C11 H24 Cl2 Fe N2 Ni S2
• SMILES: [Ni]1234[Fe]5([S]1CC[N]3(CCC[N]4(CC[S]25)CC)CC)(Cl)Cl
• Title of publication: On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase
• Authors of publication: P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1933 - 1945
• a: 8.8102 ± 0.0014 Å
• b: 12.479 ± 0.002 Å
• c: 16.025 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No