Information card for entry 2215978

Structure parameters

• Common name: 2-phenethyl octol
• Chemical name: 5,11,17,23-tetramethyl-2,8,14,16-tetrakis(2-phenylethyl)pentacyclo [19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosa- 1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23- dodecaene-4,6,10,12,16,18,22,24-octol
• Formula: C69 H84.21 O13.103
• Calculated formula: C69 H84.206 O13.103
• Title of publication: 5,11,17,23-Tetramethyl-2,8,14,20-tetrakis(2-phenylethyl)-4,6,10,12,16,18,22,24-octahydroxycalix[4]arene methanol pentasolvate 0.10-hydrate
• Authors of publication: Friedrich, Holger B.; Howie, R. Alan; Maguire, Glenn E. M.; Mc Kay, Michael G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4346 - o4346
• a: 12.3109 ± 0.0003 Å
• b: 30.6151 ± 0.0007 Å
• c: 16.5024 ± 0.0003 Å
• α: 90°
• β: 92.8385 ± 0.0019°
• γ: 90°
• Cell volume: 6212.1 ± 0.2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes