Information card for entry 4338046

Structure parameters

• Formula: C125 H134 Fe4 N S8
• Calculated formula: C125 H134 Fe4 N S8
• SMILES: [Fe]1234([Fe]5678([Fe]9%10([Fe]15([S]39)([S]47)([S]8%10)Sc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)([S]26)Sc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)Sc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C)Sc1c(cccc1c1c(cccc1C)C)c1c(cccc1C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• 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: 14.982 ± 0.002 Å
• b: 16.228 ± 0.002 Å
• c: 23.468 ± 0.003 Å
• α: 94.71 ± 0.003°
• β: 92.6277 ± 0.0018°
• γ: 100.58 ± 0.003°
• Cell volume: 5579 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.2499
• 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