Information card for entry 4338043

Structure parameters

• Formula: C112 H244 Fe4 Na O S8 Si24
• Calculated formula: C112 H236 Fe4 Na O S8 Si24
• SMILES: [Fe]12345([S]6[Fe]7893([Fe]3%101([S]2[Fe]5683([S]9%10)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)(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]47)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)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.[Na+].O(CC)CC
• Title of publication: A convenient route to synthetic analogues of the oxidized form of high-potential iron-sulfur proteins.
• Authors of publication: Tanifuji, Kazuki; Yamada, Norihiro; Tajima, Tomoyuki; Sasamori, Takahiro; Tokitoh, Norihiro; Matsuo, Tsukasa; Tamao, Kohei; Ohki, Yasuhiro; Tatsumi, Kazuyuki
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4000 - 4009
• a: 32.2442 ± 0.0009 Å
• b: 32.2442 ± 0.0009 Å
• c: 17.789 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18495 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No