Information card for entry 7234693

Structure parameters

• Formula: C55 H49 Cu N3 O14
• Calculated formula: C56.333 H42 Cu N2 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: 14.8977 ± 0.0004 Å
• b: 29.2369 ± 0.0009 Å
• c: 12.7603 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5557.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No