Information card for entry 7246029

Structure parameters

• Formula: C7 H10 N2 O4 S
• Calculated formula: C7 H10 N2 O4 S
• 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: 12.6737 ± 0.0004 Å
• b: 10.861 ± 0.0004 Å
• c: 6.7004 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 922.3 ± 0.05 ų
• Cell temperature: 292.96 ± 0.1 K
• Ambient diffraction temperature: 292.96 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2213
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No