Information card for entry 4105017

Structure parameters

• Formula: C52 H116 Fe8 N6 S11 Si8
• Calculated formula: C52 H116 Fe8 N6 S11 Si8
• SMILES: [Fe]12345([Fe]6789%10%11[Fe]%12%13%14%151([Fe]26(S128%13[Fe]68%13%16%12([Fe]%12%17%18%19([Fe]%20716([Fe]28%12([S]%16%18)([S]%19%20)[S]=C(N(C)C)N(C)C)([S]%13%17)[N]%11([Si](C)(C)C)[Si](C)(C)C)Sc1c([Si](C)(C)C)cccc1[Si](C)(C)C)[N]%15([Si](C)(C)C)[Si](C)(C)C)([S]4%10)([S]5%14)[S]=C(N(C)C)N(C)C)[S]39)Sc1c([Si](C)(C)C)cccc1[Si](C)(C)C.CCCCCC
• 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: 19.453 ± 0.01 Å
• b: 21.971 ± 0.007 Å
• c: 20.098 ± 0.008 Å
• α: 90°
• β: 93.707 ± 0.015°
• γ: 90°
• Cell volume: 8572 ± 6 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No