Information card for entry 7127690

Structure parameters

• Chemical name: UPC-H9
• Formula: C22 H44 N4 O10 S2
• Calculated formula: C22 H40 N4 O8 S2
• SMILES: S(=O)(=O)(c1c(ccc(c1)N)/C=C/c1c(S(=O)(=O)[O-])cc(cc1)N)[O-].C[N+](C)(C)C.C[N+](C)(C)C.O.O
• Title of publication: Single-crystal-to-single-crystal transformation and proton conductivity of three hydrogen-bonded organic frameworks.
• Authors of publication: Wang, Yijie; Zhang, Minghui; Yang, Qianqian; Yin, Jianbo; Liu, Di; Shang, Yanxue; Kang, Zixi; Wang, Rongming; Sun, Daofeng; Jiang, Jianzhuang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 99
• Pages of publication: 15529 - 15532
• a: 11.2723 ± 0.0018 Å
• b: 18.109 ± 0.003 Å
• c: 14.821 ± 0.003 Å
• α: 90°
• β: 110.51 ± 0.02°
• γ: 90°
• Cell volume: 2833.6 ± 0.9 ų
• Cell temperature: 150 ± 3 K
• Ambient diffraction temperature: 150 ± 3 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: 0.3541
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.3817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No