Information card for entry 2017713

Structure parameters

• Chemical name: 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate
• Formula: C49 H62 Cl6 O4
• Calculated formula: C49 H62 Cl6 O4
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.C=CCOc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C
• Title of publication: 25-Allyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxycalix[4]arene chloroform disolvate
• Authors of publication: Gruber, Tobias; Eissmann, Frank; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o334 - o336
• a: 28.8774 ± 0.0007 Å
• b: 16.8275 ± 0.0007 Å
• c: 23.3186 ± 0.0008 Å
• α: 90°
• β: 120.068 ± 0.002°
• γ: 90°
• Cell volume: 9806.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes