Information card for entry 4109814

Structure parameters

• Formula: C84 H114 Fe8 N S11 Si2
• Calculated formula: C84 H114 Fe8 N S11 Si2
• SMILES: CC(c1c(S[Fe]23456[S]7[Fe]89%10%11%124[S]2[Fe]24%136%10[S]3[Fe]35794S4582[Fe]2678%12([N]%11([Si](C)(C)C)[Si](C)(C)C)[S]9[Fe]%10%11%126(Sc6c(cc(cc6C(C)C)C(C)C)C(C)C)[S]2[Fe]258%12([S]3c3c(cccc3c3c(C)cc(cc3C)C)c3c(cc(cc3C)C)C)[S]%10[Fe]479%112[S]%13c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)c(cc(c1)C(C)C)C(C)C)C
• Title of publication: Synthesis of New [8Fe-7S] Clusters: A Topological Link between the Core Structures of P-Cluster, FeMo-co, and FeFe-co of Nitrogenases
• Authors of publication: Yasuhiro Ohki; Yohei Ikagawa; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10457 - 10465
• a: 28.225 ± 0.006 Å
• b: 21.307 ± 0.004 Å
• c: 22.393 ± 0.005 Å
• α: 90°
• β: 123.519 ± 0.002°
• γ: 90°
• Cell volume: 11227 ± 4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No