Information card for entry 2006026

Structure parameters

• Chemical name: 11,17-Di-tert-butyl-25,26,27,28-tetrahydroxy-2,5,23-trimethyl-14-(4-nitro- phenyl)calix[4]arene Hemichloroform Solvate
• Formula: C45.5 H49.5 Cl1.5 N O6
• Calculated formula: C45.5 H49.5 Cl1.5 N O6
• Title of publication: Intra- and Intermolecular Hydrogen Bonding in a Tetrahydroxycalix[4]arene
• Authors of publication: Böhmer, V.; Ferguson, G.; Grüttner, C.; Vogt, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 469 - 472
• a: 10.3121 ± 0.0012 Å
• b: 13.9765 ± 0.0012 Å
• c: 14.973 ± 0.002 Å
• α: 101.622 ± 0.008°
• β: 104.206 ± 0.01°
• γ: 99.248 ± 0.008°
• Cell volume: 1998.3 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2328
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.1803
• Weighted residual factors for significantly intense reflections: 0.1323
• Goodness-of-fit parameter for all reflections: 0.847
• Goodness-of-fit parameter for significantly intense reflections: 1.256
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No