Information card for entry 2014183

Structure parameters

• Common name: t-butyl-Calix[4]arene-diacid
• Chemical name: (5,11,17,23-Tetra-tert-butyl-26,28-dihydroxycalix[4]arene-25,27-dioxy)diacetic acid N,N-dimethylformamide trisolvate
• Formula: C57 H81 N3 O11
• Calculated formula: C57 H81 N3 O11
• SMILES: O(c1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)C(C)(C)C)c5O)C(C)(C)C)c4OCC(=O)O)C(C)(C)C)c3O)C(C)(C)C)CC(=O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: (5,11,17,23-Tetra-<i>tert</i>-butyl-26,28-dihydroxycalix[4]arene-25,27-dioxy)diacetic acid <i>N</i>,<i>N</i>-dimethylformamide trisolvate
• Authors of publication: Schlientz, Leah M.; Hagen, Karl S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o533 - o535
• a: 11.3624 ± 0.0003 Å
• b: 35.224 ± 0.001 Å
• c: 13.718 ± 0.0004 Å
• α: 90°
• β: 96.991 ± 0.002°
• γ: 90°
• Cell volume: 5449.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0606
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes