Information card for entry 2008260

Structure parameters

• Formula: C51 H53 N3 O9
• Calculated formula: C51 H53 N3 O9
• SMILES: O1CCOCCOc2ccccc2N=Nc2ccccc2OCCOCCOc2c3Cc4c(O)c(Cc5c1c(ccc5)Cc1c(O)c(Cc2ccc3)ccc1)ccc4.O=CN(C)C
• Title of publication: A 2,2'-azobenzene-substituted calix[4]arene-crown-6
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 443 - 445
• a: 25.867 ± 0.002 Å
• b: 17.085 ± 0.002 Å
• c: 20.363 ± 0.003 Å
• α: 90°
• β: 106.328 ± 0.002°
• γ: 90°
• Cell volume: 8636.2 ± 1.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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 significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1638
• Weighted residual factors for significantly intense reflections: 0.1015
• Goodness-of-fit parameter for all reflections: 0.822
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No