Information card for entry 7234694

Structure parameters

• Formula: C60 H68 N8 O18
• Calculated formula: C60 H60 N8 O18
• Title of publication: Investigations into the assembly behaviour of a ‘rigidified’ p-carboxylatocalix[4]arene
• Authors of publication: Fairbairn, Robyn E.; Teat, Simon J.; Ling, Irene; Dalgarno, Scott J.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 43
• Pages of publication: 6659
• a: 17.772 ± 0.0018 Å
• b: 11.6573 ± 0.0012 Å
• c: 29.512 ± 0.003 Å
• α: 90°
• β: 101.183 ± 0.003°
• γ: 90°
• Cell volume: 5998 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.1468
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No