Information card for entry 4502763

Structure parameters

• Common name: FINISHNK592PICBLOCK
• Formula: C66 H77 N3 O12
• Calculated formula: C66 H77 N3 O12
• Title of publication: Pyridine Directed Assembly of Tetra-O-Alkylp-Carboxylatocalix[4]arenes
• Authors of publication: Kennedy, Stuart; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 679
• a: 12.9688 ± 0.001 Å
• b: 14.3799 ± 0.0009 Å
• c: 17.4055 ± 0.001 Å
• α: 77.53 ± 0.003°
• β: 85.616 ± 0.003°
• γ: 70.008 ± 0.003°
• Cell volume: 2978.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No