Information card for entry 2010767

Structure parameters

• Formula: C55 H76 O11
• Calculated formula: C55 H76 O11
• SMILES: COCCOc1c2cc(cc1Cc1cc(cc(c1OCC(=O)O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)OCC(=O)O)cc(c1)C(C)(C)C)OCCOC)C(C)(C)C)C(C)(C)C.CO
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,27-bis(carboxymethoxy)-26,28-bis(2-methoxyethoxy)calix[4]arene–methanol (1/1)
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Asfari, Zouhair; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 343 - 344
• a: 17.7426 ± 0.0009 Å
• b: 15.5402 ± 0.0006 Å
• c: 19.8147 ± 0.001 Å
• α: 90°
• β: 104.279 ± 0.002°
• γ: 90°
• Cell volume: 5294.6 ± 0.4 ų
• Cell temperature: 127 ± 2 K
• Ambient diffraction temperature: 127 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes