Information card for entry 2202072

Structure parameters

• Chemical name: (5,11,17,23-Tetra-t-butyl-26,28-dihydroxy-25,27-bis(ethoxycarbonylmethoxy)-pen tacyclo(19.3.1.1^3,7^.1^9,13^.1^15,19^)octacosa-1(25),3,5,7(28),9,11,13(27),15 ,17,19(26),21,23-dodecaene) clathrate chloroform solvate
• Formula: C54 H70 Cl6 O8
• Calculated formula: C54 H70 Cl6 O8
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.CCOC(=O)COc1c2cc(cc1Cc1cc(cc(c1O)Cc1c(c(Cc3c(c(C2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)OCC(=O)OCC)C(C)(C)C)C(C)(C)C
• Title of publication: Redetermination of 5,11,17,23-tetra-<i>tert</i>-butyl-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene chloroform disolvate at low temperature
• Authors of publication: Bolte, Michael; Danila, Crenguta; Böhmer, Volker
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o533 - o534
• a: 17.7766 ± 0.0002 Å
• b: 20.4108 ± 0.0001 Å
• c: 32.0452 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11627.1 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2619
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes