Information card for entry 2219438

Structure parameters

• Chemical name: <i>S</i>-Benzylthiouronium 4-anilinobenzenesulfonate
• Formula: C20 H21 N3 O3 S2
• Calculated formula: C20 H21 N3 O3 S2
• SMILES: S(=O)(=O)([O-])c1ccc(Nc2ccccc2)cc1.S(Cc1ccccc1)C(=[NH2+])N
• Title of publication: <i>S</i>-Benzylthiouronium 4-anilinobenzenesulfonate
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; D'Silva, E. Deepak; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1858 - o1859
• a: 14.4918 ± 0.0004 Å
• b: 9.2024 ± 0.0002 Å
• c: 16.3944 ± 0.0004 Å
• α: 90°
• β: 113.529 ± 0.001°
• γ: 90°
• Cell volume: 2004.57 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes