Information card for entry 7214334

Structure parameters

• Common name: methanolpropoxy
• Formula: C130.65 H167.3 N16 O34
• Calculated formula: C130.65 H150 N16 O33.5
• 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: 16.5671 ± 0.0014 Å
• b: 19.7029 ± 0.0017 Å
• c: 20.3946 ± 0.0018 Å
• α: 87.763 ± 0.004°
• β: 84.24 ± 0.004°
• γ: 77.864 ± 0.003°
• Cell volume: 6474.5 ± 1 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: 0.1023
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No