Information card for entry 7234691

Structure parameters

• Formula: C64 H64 N4 O14
• Calculated formula: C64 H64 N4 O14
• 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: 32.4701 ± 0.0018 Å
• b: 16.2657 ± 0.0009 Å
• c: 10.7306 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5667.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No