Information card for entry 4111431

Structure parameters

• Formula: C58 H78 Cl6 N4 Ni5 P2 S4
• Calculated formula: C58 H78 Cl6 N4 Ni5 P2 S4
• SMILES: C1C[N]2(CCC[N]3(CC[S]4[Ni]523[S]1[Ni]1245[S]3CC[N]4(CCC[N]5(CC[S]1[Ni]2345)CC)CC)CC)CC.[P](c1ccccc1)(c1ccccc1)([Ni](Cl)(Cl)Cl)c1ccccc1.[P](c1ccccc1)(c1ccccc1)(c1ccccc1)[Ni](Cl)(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: 9.5118 ± 0.0005 Å
• b: 15.7143 ± 0.0008 Å
• c: 21.7253 ± 0.0011 Å
• α: 90°
• β: 93.42 ± 0.001°
• γ: 90°
• Cell volume: 3241.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.349
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No