Information card for entry 2011725

Structure parameters

• Formula: C51 H69 Cl3 O7
• Calculated formula: C51 H69 Cl3 O7
• SMILES: Oc1c2cc(cc1COCc1c(O)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)COCc1c(O)c(cc(c1)C(C)(C)C)C2)C(C)(C)C.C(Cl)(Cl)Cl.O1CCCC1
• Title of publication: A 1:1:1 chloroform/tetrahydrofuran solvate of <i>p</i>-<i>tert</i>-butyltetrahomodioxacalix[4]arene
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 70 - 71
• a: 9.2248 ± 0.0005 Å
• b: 17.6451 ± 0.0015 Å
• c: 30.282 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4929.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1356
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No