Information card for entry 7214333

Structure parameters

• Common name: 5
• Formula: C58.5 H66 N8 O14.5
• Calculated formula: C58.5 H65.5 N8 O14.5
• Title of publication: Salt formation affects the conformational and assembly properties of p-carboxylatocalix[4]arenes
• Authors of publication: Kennedy, Stuart; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 3712
• a: 12.2773 ± 0.0009 Å
• b: 28.901 ± 0.002 Å
• c: 15.635 ± 0.0012 Å
• α: 90°
• β: 93.101 ± 0.002°
• γ: 90°
• Cell volume: 5539.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0763
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No