Information card for entry 7202061

Structure parameters

• Common name: p-hexanoylcalix(4)arene
• Chemical name: p-hexanoylcalix[4]arene
• Formula: C115.76 H152.28 N O18.88
• Calculated formula: C116.76 H152.28 N O18.88
• Title of publication: Inclusion of 4-methoxy-2,2,6,6-tetramethylpiperidine-N-oxyl in a calixarene nanocapsule in the solid state
• Authors of publication: Polovyanenko, Dmitriy N.; Bagryanskaya, Elena G.; Schnegg, Alexander; Möbius, Klaus; Coleman, Anthony W.; Ananchenko, Gennady S.; Udachin, Konstantin A.; Ripmeester, John A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 34
• Pages of publication: 5299 - 5307
• a: 15.5514 ± 0.0002 Å
• b: 15.5514 ± 0.0002 Å
• c: 22.5951 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5464.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No