Information card for entry 7102807

Structure parameters

• Common name: para hexanoyl calix(4)arene tert butylamine
• Formula: C108 H139 N O16
• Calculated formula: C108 H139 N O16
• Title of publication: Crystalline inclusion complex of a calixarene with a nitroxide
• Authors of publication: Ananchenko, Gennady S.; Udachin, Konstanin A.; Coleman, Anthony W.; Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Ripmeester, John A.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 2
• Pages of publication: 223 - 225
• a: 13.6128 ± 0.001 Å
• b: 42.409 ± 0.003 Å
• c: 16.2745 ± 0.0012 Å
• α: 90°
• β: 94.935 ± 0.004°
• γ: 90°
• Cell volume: 9360.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No