Information card for entry 2231909

Structure parameters

• Chemical name: 4,6,10,12,16,18,22,24-Octa-<i>O</i>-methyl-2,8,14,20- tetrapentylresorcin[4]arene
• Formula: C56 H80 O8
• Calculated formula: C56 H80 O8
• SMILES: CCCCC[C@@H]1c2cc(c(cc2OC)OC)[C@H](CCCCC)c2cc(c(cc2OC)OC)[C@H](c2cc([C@H](c3cc1c(OC)cc3OC)CCCCC)c(OC)cc2OC)CCCCC
• Title of publication: 4,6,10,12,16,18,22,24-Octa-<i>O</i>-methyl-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: 10
• Pages of publication: o2565
• a: 8.2084 ± 0.0002 Å
• b: 14.127 ± 0.0002 Å
• c: 23.1489 ± 0.0004 Å
• α: 98.929 ± 0.001°
• β: 97.914 ± 0.001°
• γ: 103.581 ± 0.001°
• Cell volume: 2534.93 ± 0.09 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: 0.0818
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes