Information card for entry 1573948

Structure parameters

• Formula: C10 H16 Ca N2 O10 S2
• Calculated formula: C10 H16 Ca N2 O10 S2
• Title of publication: Hydrogen bonding regulation-oriented design of pyridine sulfonate as a promising UV birefringent crystal characterized by enhanced structural anisotropy.
• Authors of publication: Xu, Longyun; Li, Conggang; Li, Shuaifeng; Zhao, Huijian; Kong, Xianghao; Qu, Zaixin; Feng, Wenjie; Xu, Kaidong; Ye, Ning; Hu, Zhanggui
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5186 - 5193
• a: 6.986 ± 0.003 Å
• b: 11.274 ± 0.005 Å
• c: 11.59 ± 0.005 Å
• α: 67.534 ± 0.014°
• β: 89.112 ± 0.015°
• γ: 88.67 ± 0.015°
• Cell volume: 843.3 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No