Information card for entry 7246027

Structure parameters

• Formula: C7 H10 N2 O3 S
• Calculated formula: C7 H10 N2 O3 S
• SMILES: S(=O)(=O)([n+]1ccc(N(C)C)cc1)[O-]
• Title of publication: The mechanism of two reversible phase transitions and dielectric anomalies in a single-component organic molecule 1-sulfo-4-dimethylamino-pyridinium
• Authors of publication: Yu, Zihong; You, Xiuli; Du, Wenqing; Peng, Ziqin; Guo, Wenjing; Wei, Zhenhong
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 822 - 827
• a: 6.6663 ± 0.0008 Å
• b: 12.5943 ± 0.0014 Å
• c: 10.8361 ± 0.0011 Å
• α: 90°
• β: 91.856 ± 0.01°
• γ: 90°
• Cell volume: 909.29 ± 0.18 ų
• Cell temperature: 242.98 ± 0.1 K
• Ambient diffraction temperature: 242.98 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2922
• Weighted residual factors for all reflections included in the refinement: 0.3153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No