Information card for entry 7113188

Structure parameters

• Formula: C35 H30 O5
• Calculated formula: C35 H30 O5
• SMILES: Oc1c2Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(Cc6c(O)c(ccc6)Cc1ccc2)ccc5)ccc4)ccc3
• Title of publication: Calix[5]arene: a versatile sublimate that displays gas sorption properties
• Authors of publication: Dalgarno, Scott J.; Tian, Jian; Warren, John E.; Clark, Thomas E.; Makha, Mohamed; Raston, Colin L.; Atwood, Jerry L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 46
• Pages of publication: 4848 - 4850
• a: 24.2871 ± 0.0009 Å
• b: 24.2871 ± 0.0009 Å
• c: 12.1358 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6199.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.3215
• Weighted residual factors for all reflections included in the refinement: 0.3309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.6907 Å
• Diffraction radiation type: Synchrotron
• Duplicate of: 7102318
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No