Information card for entry 2019028

Structure parameters

• Common name: 1,1,3,3-tetramethylguanidine <i>p</i>-toluenesulfonate
• Chemical name: 1,1,3,3-Tetramethylguanidinium 4-methylbenzenesulfonate
• Formula: C12 H21 N3 O2.82 S
• Calculated formula: C12 H21 N3 O2.816 S
• 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: 11.185 ± 0.003 Å
• b: 7.648 ± 0.002 Å
• c: 17.415 ± 0.005 Å
• α: 90°
• β: 93.169 ± 0.004°
• γ: 90°
• Cell volume: 1487.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes