Information card for entry 4336441

Structure parameters

• Formula: C91 H84 Fe4 O6 P2 S7
• Calculated formula: C91 H84 Fe4 O6 P2 S7
• SMILES: [Fe]12345([Fe]6789%10[Fe]%11%12%131([Fe]26([S]4%11)([S]58)([S]9%12)Sc1ccc(OC)c(c1)Cc1c(c(Cc2c(OC)ccc(S%13)c2)c(c(Cc2c(OC)ccc(S%10)c2)c1CC)CC)CC)[S]37)OC(=O)c1c(O)cccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [3:1] Site-Differentiated [4Fe-4S] Clusters Having One Carboxylate and Three Thiolates
• Authors of publication: Tamaki Terada; Kiyohisa Hirabayashi; Dong Liu; Tomohiko Nakamura; Takuya Wakimoto; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11997 - 12004
• a: 13.033 ± 0.002 Å
• b: 25.109 ± 0.004 Å
• c: 25.071 ± 0.004 Å
• α: 90°
• β: 91.042 ± 0.004°
• γ: 90°
• Cell volume: 8203 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No