Information card for entry 7203270

Structure parameters

• Formula: C176 H50 O5
• Calculated formula: C176 H48 O5
• Title of publication: Endo- versus?exo-cavity interplay of p-benzylcalix[4]arene with spheroidal molecules
• Authors of publication: Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; Barbour, Leonard J.; Turner, Peter
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 306
• a: 19.257 ± 0.001 Å
• b: 19.257 Å
• c: 27.718 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10278.7 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.1293
• Weighted residual factors for significantly intense reflections: 0.3701
• Weighted residual factors for all reflections included in the refinement: 0.3816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.55 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No