Information card for entry 2105532

Structure parameters

• Formula: C58 H64 N2 O12
• Calculated formula: C58.11 H48 N2 O12.054
• Title of publication: Three conformational polymorphs and order‒disorder phase transition in a calix[4]arene bis(crown)
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Calemczuk, Roberto; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 95 - 103
• a: 20.285 ± 0.008 Å
• b: 11.608 ± 0.004 Å
• c: 23.894 ± 0.006 Å
• α: 92.22 ± 0.03°
• β: 112.32 ± 0.02°
• γ: 87.81 ± 0.03°
• Cell volume: 5199 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections: 0.2451
• Weighted residual factors for significantly intense reflections: 0.2086
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No