Information card for entry 4029520

Structure parameters

• Formula: C134.75 H149.5 Cl6.75 N15.75 O9
• Calculated formula: C134.75 H149.5 Cl6.75 N15.75 O9
• SMILES: C12(c3ccc(C4(c5[nH]c(C6(c7ccc(C(c8ccc1[nH]8)(c1cc8cc(c1)Oc1cc(c(cc1Oc1cc(cc2c1)Oc1cc(c(cc1Oc1cc4cc(c1)Oc1cc(c(cc1Oc1cc6cc(c1)Oc1cc(c(cc1O8)C#N)C#N)C#N)C#N)C#N)C#N)C#N)C#N)CCCCCCCCCCCC)[nH]7)CCCCCCCCCCCC)cc5)CCCCCCCCCCCC)[nH]3)CCCCCCCCCCCC.C(#N)C.C(#N)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.N(C=O)(C)C.N#CC.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Structure, and Binding Properties of Lipophilic Cavitands Based on a Calix[4]pyrrole-Resorcinarene Hybrid Scaffold.
• Authors of publication: Galán, Albano; Escudero-Adán, Eduardo C; Frontera, Antonio; Ballester, Pablo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5545 - 5557
• a: 16.893 ± 0.0012 Å
• b: 33.201 ± 0.002 Å
• c: 22.7244 ± 0.0014 Å
• α: 90°
• β: 105.709 ± 0.002°
• γ: 90°
• Cell volume: 12269.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2367
• Residual factor for significantly intense reflections: 0.1726
• Weighted residual factors for significantly intense reflections: 0.4108
• Weighted residual factors for all reflections included in the refinement: 0.4278
• Goodness-of-fit parameter for all reflections included in the refinement: 2.335
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No