Information card for entry 2017084

Structure parameters

• Chemical name: Bis[4-(trimethylammonio)phenyl] disulfide diiodide acetone solvate
• Formula: C24 H38 I2 N2 O2 S2
• Calculated formula: C24 H38 I2 N2 O2 S2
• SMILES: c1(ccc(cc1)[N+](C)(C)C)SSc1ccc(cc1)[N+](C)(C)C.[I-].[I-].O=C(C)C.O=C(C)C
• Title of publication: Bis[4-(trimethylammonio)phenyl] disulfide diiodide acetone solvate
• Authors of publication: Zhang, Zheng; Tang, Xiao-Yan; Lang, Jian-Ping; Chen, Jin-Xiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o211 - o213
• a: 12.398 ± 0.002 Å
• b: 10.1902 ± 0.0019 Å
• c: 23.773 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3003.4 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes