Information card for entry 1555712

Structure parameters

• Formula: C91 H86 Cl6 N6 O7
• Calculated formula: C90 H85 Cl3 N6 O7
• SMILES: c12ccc([C@]3(c4c(cc([nH]4)C(c4[nH]c(cc4)[C@](c4[nH]c(cc4)C2(C)C)(C)c2ccc(cc2)OCCOc2c4cccc2Cc2cccc(Cc5c(OCCOc6ccc3cc6)c(ccc5)Cc3c(OCCC)c(ccc3)C4)c2OCCC)(C)C)/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C)[nH]1.C(Cl)(Cl)Cl.c12ccc([C@@]3(c4c(cc([nH]4)C(c4[nH]c(cc4)[C@@](c4[nH]c(cc4)C2(C)C)(C)c2ccc(cc2)OCCOc2c4cccc2Cc2cccc(Cc5c(OCCOc6ccc3cc6)c(ccc5)Cc3c(OCCC)c(ccc3)C4)c2OCCC)(C)C)/C=C2\C(=O)c3ccccc3C2=C(C#N)C#N)C)[nH]1.C(Cl)(Cl)Cl
• Title of publication: 3-(Dicyanomethylidene)indan-1-one-Functionalized Calix[4]arene-Calix[4]pyrrole Hybrid: An Ion-Pair Sensor for Cesium Salts.
• Authors of publication: Yeon, Yerim; Leem, Soojung; Wagen, Corin; Lynch, Vincent M.; Kim, Sung Kuk; Sessler, Jonathan L.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4396 - 4399
• a: 14.8278 ± 0.001 Å
• b: 15.0838 ± 0.001 Å
• c: 20.0662 ± 0.0012 Å
• α: 108.103 ± 0.003°
• β: 97.486 ± 0.003°
• γ: 103.078 ± 0.003°
• Cell volume: 4056.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No