Information card for entry 4111439

Structure parameters

• Formula: C160 H215 Fe8 N7 S27
• Calculated formula: C166.5 H203 Fe8 N3 S27
• SMILES: [Fe]12345([Fe]6789%10[Fe]%11%12%131([Fe]27([S]4%12)([S]58)([S]%10%13)Sc1cc(Sc2c(Sc4ccc(cc4)C)c(Sc4cc(S%11)c(cc4C)C)c(Sc4ccc(cc4)C)c(Sc4cc(S6)c(cc4C)C)c2Sc2ccc(cc2)C)c(cc1C)C)[S]39)[S](CC)[Fe]12345[Fe]6789%10[Fe]%11%12%131([Fe]27([S]5%12)([S]39)([S]%10%13)Sc1cc(Sc2c(Sc5ccc(cc5)C)c(Sc5cc(S%11)c(cc5C)C)c(Sc5ccc(C)cc5)c(Sc5cc(S6)c(cc5C)C)c2Sc2ccc(cc2)C)c(cc1C)C)[S]48.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.CCOCC.CCOCC.CCOCC
• 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: 23.596 ± 0.003 Å
• b: 24.803 ± 0.003 Å
• c: 40.915 ± 0.005 Å
• α: 86.471 ± 0.002°
• β: 80.242 ± 0.002°
• γ: 64.576 ± 0.002°
• Cell volume: 21312 ± 5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No