Information card for entry 7213050

Structure parameters

• Chemical name: 5,17-Diphenyl-25,26,27,28-tetrapropoxy-calixarene
• Formula: C52 H56 O4
• Calculated formula: C52 H56 O4
• Title of publication: Synthesis and conformational studies of a series of 5,17-bis-aryl-25,26,27,28-tetrapropoxycalix[4]arenes: the influence of π‒π interactions on the molecular structure
• Authors of publication: Larsen, Mogens; Krebs, Frederik C.; Harrit, Niels; Jørgensen, Mikkel
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 1749
• a: 24.645 ± 0.005 Å
• b: 9.058 ± 0.002 Å
• c: 19.58 ± 0.004 Å
• α: 90°
• β: 112.52 ± 0.03°
• γ: 90°
• Cell volume: 4037.6 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.159
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.208
• Weighted residual factors for significantly intense reflections: 0.1543
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No