Information card for entry 7214335

Structure parameters

• Common name: methanolbutoxy
• Formula: C68 H80 N8 O12
• Calculated formula: C68 H80 N8 O12
• 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: 13.1086 ± 0.0004 Å
• b: 38.2571 ± 0.0017 Å
• c: 12.9509 ± 0.0006 Å
• α: 90°
• β: 99.22 ± 0.002°
• γ: 90°
• Cell volume: 6410.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2628
• Residual factor for significantly intense reflections: 0.1289
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.3001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No