Information card for entry 4105019

Structure parameters

• Formula: C100 H147 Fe10 N2 S11 Si16
• Calculated formula: C100 H147 Fe10 N2 S11 Si16
• SMILES: [Fe]12345([Fe]6789%10%11[Fe]%12%13%14%151([Fe]26([S]49)([S]5%13)(S12%10%14[Fe]45697([Fe]7%10%13%121([Fe]1%1224([Fe]57([S]6%10)([S]91)([S]%13%12)Sc1c(cc(cc1C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)S[c]12[cH]4[Fe]5679%10%12%131([cH]4[cH]5[cH]6[cH]27)[cH]1[cH]%12[cH]%10[cH]%13[cH]91)[N]%15([Si](C)(C)C)[Si](C)(C)C)[N]%11([Si](C)(C)C)[Si](C)(C)C)S[c]12[cH]4[Fe]5679%10%11%121([cH]4[cH]5[cH]6[cH]27)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[S]38)Sc1c(cc(cc1C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C)C([Si](C)(C)C)[Si](C)(C)C.C1CCCCC1.C1CCCCC1
• Title of publication: Synthesis, Structures, and Electronic Properties of [8Fe-7S] Cluster Complexes Modeling the Nitrogenase P-Cluster
• Authors of publication: Yasuhiro Ohki; Motosuke Imada; Ayuro Murata; Yusuke Sunada; Shun Ohta; Masaru Honda; Takahiro Sasamori; Norihiro Tokitoh; Motomi Katada; Kazuyuki Tatsumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13168 - 13178
• a: 24.966 ± 0.003 Å
• b: 23.633 ± 0.002 Å
• c: 26.912 ± 0.003 Å
• α: 90°
• β: 98.348 ± 0.0016°
• γ: 90°
• Cell volume: 15710 ± 3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.2945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.715
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No