Information card for entry 2207600

Structure parameters

• Chemical name: 5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapentoxycalix[4]arene
• Formula: C64 H96 O4
• Calculated formula: C64 H96 O4
• SMILES: CCCCCOc1c2Cc3cc(cc(c3OCCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCCCCC)c3OCCCCC)C(C)(C)C)C(C)(C)C
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrapentoxycalix[4]arene
• Authors of publication: Brusko, Vasiliy; Böhmer, Volker; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4272 - o4273
• a: 15.8573 ± 0.0008 Å
• b: 20.0393 ± 0.0013 Å
• c: 20.0147 ± 0.001 Å
• α: 90°
• β: 110.436 ± 0.004°
• γ: 90°
• Cell volume: 5959.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes