Information card for entry 1518702

Structure parameters

• Formula: C79 H86 N4 O12
• Calculated formula: C79 H84 N4 O12
• SMILES: O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c(OCC(=O)OCC)c(Cc9c(OCC1)c(ccc9)Cc1c(OCC(=O)OCC)c(Cc6ccc7)ccc1)ccc8)cc3)cc5)(C)C)cc4)C)cc2.OC.O
• Title of publication: Cone Calix[4]arene Diethyl Ester Strapped Calix[4]pyrrole: A Selective Receptor for the Fluoride Anion.
• Authors of publication: Kim, Sung Kuk; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6128
• a: 16.8102 ± 0.0014 Å
• b: 21.0789 ± 0.0016 Å
• c: 19.1698 ± 0.0014 Å
• α: 90°
• β: 94.179 ± 0.002°
• γ: 90°
• Cell volume: 6774.6 ± 0.9 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: 0.1459
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No