Information card for entry 7231933

Structure parameters

• Formula: C42.25 H51 O13
• Calculated formula: C42.25 H51 O13
• Title of publication: Assembly of calix[4]arene carboxylic acid derivatives by hydrogen bonding
• Authors of publication: Xiao, Zufeng; Yang, Weiping; Yan, Fengyi; Ji, Lingbo; Li, Wei; Wang, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 439
• a: 10.6209 ± 0.0014 Å
• b: 17.125 ± 0.002 Å
• c: 22.296 ± 0.003 Å
• α: 90°
• β: 95.218 ± 0.002°
• γ: 90°
• Cell volume: 4038.5 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1129
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No