Information card for entry 2232312

Structure parameters

• Chemical name: 4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy- 2,8,14,20-tetrapentylresorcin[4]arene
• Formula: C60 H76 Cl4 O12
• Calculated formula: C60 H76 Cl4 O12
• SMILES: CCCCC[C@@H]1c2cc(c(cc2OC)OC(=O)CCl)[C@H](CCCCC)c2cc(c(cc2OC)OC(=O)CCl)[C@@H](c2cc([C@@H](c3cc1c(OC(=O)CCl)cc3OC)CCCCC)c(OC(=O)CCl)cc2OC)CCCCC.CCCCC[C@H]1c2cc(c(cc2OC)OC(=O)CCl)[C@@H](CCCCC)c2cc(c(cc2OC)OC(=O)CCl)[C@H](c2cc([C@H](c3cc1c(OC(=O)CCl)cc3OC)CCCCC)c(OC(=O)CCl)cc2OC)CCCCC
• Title of publication: 4,10,16,22-Tetrakis(2-chloroacetoxy)-6,12,18,24-tetramethoxy-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: 11
• Pages of publication: o2907
• a: 12.419 ± 0.0005 Å
• b: 26.1925 ± 0.0011 Å
• c: 19.1638 ± 0.0008 Å
• α: 90°
• β: 107.407 ± 0.001°
• γ: 90°
• Cell volume: 5948.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1073
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes