Information card for entry 1518700

Structure parameters

• Formula: C82 H88 N4 O12
• Calculated formula: C82 H88 N4 O12
• SMILES: O=C(OCC)C.O1c2ccc(C3(c4[nH]c(cc4)C(c4[nH]c(C(c5[nH]c(C(c6[nH]c3cc6)(C)C)cc5)(C)c3ccc(OCCOc5c6Cc7c(OCC(=O)OCC)c(Cc8c(OCC1)c(ccc8)Cc1c(OCC(=O)OCC)c(Cc5ccc6)ccc1)ccc7)cc3)cc4)(C)C)C)cc2
• 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: 12.572 ± 0.003 Å
• b: 14.553 ± 0.004 Å
• c: 20.155 ± 0.004 Å
• α: 96.735 ± 0.004°
• β: 103.439 ± 0.005°
• γ: 101.565 ± 0.005°
• Cell volume: 3461.4 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1668
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No