Information card for entry 7154708

Structure parameters

• Chemical name: 21-H2O.cif
• Formula: C39 H34 Cl2 N10 O9
• Calculated formula: C39.001 H34.002 Cl2.002 N10 O9
• Title of publication: The Dynamics, energetics and selectivity of water chain-containing aquapores created by the self-assembly of aquafoldamer molecules.
• Authors of publication: Ma, Wenliang; Wang, Chunquan; Li, Juntong; Zhang, Kun; Lu, Yu-Jing; Huo, Yanping; Zeng, Huaqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10613 - 10619
• a: 13.4052 ± 0.0015 Å
• b: 10.3199 ± 0.0012 Å
• c: 28.307 ± 0.003 Å
• α: 90°
• β: 94.87 ± 0.002°
• γ: 90°
• Cell volume: 3901.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1001
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No