Information card for entry 2232762

Structure parameters

• Chemical name: 4,5,6,10,11,12,16,17,18,22,23,24-Dodecakis[(methoxycarbonyl)methoxy]- 2,8,14,20-tetrapentylresorcin[4]arene
• Formula: C84 H112 O36
• Calculated formula: C84 H112 O36
• SMILES: CCCCC[C@@H]1c2cc([C@H](CCCCC)c3cc([C@@H](c4cc([C@@H](c5cc1c(OCC(=O)OC)c(c5OCC(=O)OC)OCC(=O)OC)CCCCC)c(OCC(=O)OC)c(c4OCC(=O)OC)OCC(=O)OC)CCCCC)c(c(c3OCC(=O)OC)OCC(=O)OC)OCC(=O)OC)c(c(c2OCC(=O)OC)OCC(=O)OC)OCC(=O)OC
• Title of publication: 4,5,6,10,11,12,16,17,18,22,23,24-Dodecakis[(methoxycarbonyl)methoxy]-2,8,14,20-tetrapentylresorcin[4]arene
• Authors of publication: Pansuriya, Pramod B.; Friedrich, Holger B.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3305 - o3306
• a: 13.8526 ± 0.0007 Å
• b: 13.9033 ± 0.0007 Å
• c: 23.7333 ± 0.0011 Å
• α: 102.231 ± 0.001°
• β: 90.865 ± 0.001°
• γ: 94.9 ± 0.001°
• Cell volume: 4448.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes