Information card for entry 7216287

Structure parameters

• Formula: C70 H90 N2 O6
• Calculated formula: C70 H90 N2 O6
• Title of publication: Polymorphism and pseudopolymorphism in calixarenes: acetonitrile clathrates of p-But-calix[n]arenes (n = 6 and 8)
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 65
• Pages of publication: 368
• a: 13.938 ± 0.0009 Å
• b: 16.9178 ± 0.0011 Å
• c: 27.9606 ± 0.0018 Å
• α: 90°
• β: 99.621 ± 0.002°
• γ: 90°
• Cell volume: 6500.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.156
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No