Information card for entry 1577091

Structure parameters

• Common name: (C6H9N2SO2)(NO3)
• Formula: C6 H9 N3 O5 S
• Calculated formula: C6 H9 N3 O5 S
• Title of publication: Regulating KBBF-like structures via a charge-assisted hydrogen-bonded framework to enable easily grown ultraviolet nonlinear optical crystals
• Authors of publication: Zhang, Mingshu; Zhao, Shuya; Wu, Zhen-Cheng; Yin, Yue; Zhang, Zheyu; Chen, Jiafeng; Guo, Sheng-Ping; Zhou, Yan
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 14.1524 ± 0.0008 Å
• b: 8.1924 ± 0.0004 Å
• c: 8.6986 ± 0.0005 Å
• α: 90°
• β: 107.039 ± 0.006°
• γ: 90°
• Cell volume: 964.27 ± 0.1 ų
• Cell temperature: 300.5 ± 0.7 K
• Ambient diffraction temperature: 300.5 ± 0.7 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No