Information card for entry 4302140

Structure parameters

• Formula: C76 H154 Co2 Fe8 N4 O3 S7 Si8
• Calculated formula: C76 H154 Co2 Fe8 N4 O3 S7 Si8
• SMILES: [Co]12345678([c]9([c]5([c]6([c]7([c]89C)C)C)C)C)[c]9([c]4([c]3([c]2([c]19C)C)C)C)C[Fe]12345[Fe]6789([Fe]%10%11%12%131([Fe]1%1426([Fe]26%15%16%17([Fe]%18%19%20%21([Fe]%22%23%102([Fe]6%18([S]3%111%15%22)([S]%16%19)([S]%20%23)C[c]12[c]3([Co]6%10%11%15%16%181([c]3([c]6([c]2%10C)C)C)[c]1([c]%16([c]%18([c]%11([c]%151C)C)C)C)C)C)([S]%17%21)[N]%12([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[N]%14([Si](C)(C)C)[Si](C)(C)C)([S]7%13)[S]59)[S]48)N([Si](C)(C)C)[Si](C)(C)C.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: C-H Bond Activation of Decamethylcobaltocene Mediated by a Nitrogenase Fe8S7P-Cluster Model
• Authors of publication: Yasuhiro Ohki; Ayuro Murata; Motosuke Imada; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4271 - 4273
• a: 30.522 ± 0.009 Å
• b: 19.523 ± 0.006 Å
• c: 35.204 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20977 ± 11 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No