Information card for entry 2019027

Structure parameters

• Common name: 1,1,3,3-tetramethylguanidine <i>p</i>-toluenesulfinate
• Chemical name: 1,1,3,3-Tetramethylguanidinium 4-methylbenzenesulfinate
• Formula: C12 H21 N3 O2 S
• Calculated formula: C12 H21 N3 O2 S
• SMILES: S(=O)([O-])c1ccc(cc1)C.[NH2+]=C(N(C)C)N(C)C
• Title of publication: A solid-state oxidation of 1,1,3,3-tetramethylguanidinium 4-methylbenzenesulfinate to 1,1,3,3-tetramethylguanidinium 4-methylbenzenesulfonate
• Authors of publication: Kaupang, Åsmund; Görbitz, Carl Henrik; Bonge-Hansen, Tore
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: 778 - 780
• a: 11.0959 ± 0.0008 Å
• b: 7.4038 ± 0.0005 Å
• c: 17.1944 ± 0.0013 Å
• α: 90°
• β: 92.115 ± 0.001°
• γ: 90°
• Cell volume: 1411.59 ± 0.18 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes