Information card for entry 7127688

Structure parameters

• Chemical name: UPC-H7
• Formula: C22 H36 N4 O6 S2
• Calculated formula: C22 H36 N4 O6 S2
• SMILES: S(=O)(=O)(c1c(/C=C/c2c(S(=O)(=O)[O-])cc(cc2)N)ccc(c1)N)[O-].[N+](C)(C)(C)C.[N+](C)(C)(C)C
• 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: 9.7754 ± 0.0003 Å
• b: 12.5427 ± 0.0004 Å
• c: 22.3714 ± 0.0007 Å
• α: 90°
• β: 96.082 ± 0.003°
• γ: 90°
• Cell volume: 2727.52 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0791
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No