Information card for entry 7231932

Structure parameters

• Formula: C45 H52 O12
• Calculated formula: C45 H52 O12
• 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: 10.6822 ± 0.0018 Å
• b: 17.951 ± 0.003 Å
• c: 23.18 ± 0.004 Å
• α: 90°
• β: 95.295 ± 0.003°
• γ: 90°
• Cell volume: 4425.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1457
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2736
• Weighted residual factors for all reflections included in the refinement: 0.3252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No