Information card for entry 2014191

Structure parameters

• Chemical name: 4-(Trimethylammonio)phenyl-4-thiosulfate
• Formula: C9 H13 N O3 S2
• Calculated formula: C9 H13 N O3 S2
• SMILES: c1(ccc(cc1)[N+](C)(C)C)SS(=O)(=O)[O-]
• Title of publication: <i>S</i>-[4-(Trimethylammonio)phenyl]thiosulfate, an aromatic organic thiosulfate
• Authors of publication: Chen, Jin-Xiang; Xu, Qing-Feng; Zhang, Yong; Zain, Sharifuddin M.; Ng, Seik Weng; Lang, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o572 - o574
• a: 9.0937 ± 0.0011 Å
• b: 5.6809 ± 0.0006 Å
• c: 10.383 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 536.39 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes