Information card for entry 7224817

Structure parameters

• Formula: C62 H86 N4 O7
• Calculated formula: C62 H86 N4 O7
• SMILES: c1(OCC(=O)N(CC)CC)c2cc(C(C)(C)C)cc1Cc1c(OCC#N)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N(CC)CC)c(cc(c1)C(C)(C)C)Cc1c(OCC#N)c(cc(c1)C(C)(C)C)C2.OCC
• Title of publication: Synthesis, structure and conformational mobility of tetra-substituted cyanomethoxy p-tert-butylcalix[4]arenes
• Authors of publication: D'Alessio, Daniel; Krause-Heuer, Answen M; Skelton, Brian W.; Fraser, Benjamin Hugh; Massi, Massimiliano; Ogden, Mark Ian
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.3151 ± 0.0008 Å
• b: 15.0871 ± 0.0007 Å
• c: 17.755 ± 0.0012 Å
• α: 86.04 ± 0.005°
• β: 80.157 ± 0.006°
• γ: 76.643 ± 0.005°
• Cell volume: 2904.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No