Information card for entry 4029515

Structure parameters

• Formula: C144 H160.5 Cl6 N17.5 O11
• Calculated formula: C144 H160.5 Cl6 N17.5 O11
• SMILES: C12(c3ccc(C4(c5[nH]c(C6(c7ccc(C(c8ccc1[nH]8)(c1cc8cc(c1)Oc1c(nc9c(cccc9)n1)Oc1cc2cc(c1)Oc1c(nc2c(cccc2)n1)Oc1cc4cc(c1)Oc1c(nc2c(cccc2)n1)Oc1cc6cc(c1)Oc1c(nc2c(cccc2)n1)O8)CCCCCCCCCCCC)[nH]7)CCCCCCCCCCCC)cc5)CCCCCCCCCCCC)[nH]3)CCCCCCCCCCCC.c1cc(ccn1=O)c1ccc(cc1)N(=O)=O.C(#N)C.C(#N)C.C(#N)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.N#CC
• 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: 18.841 ± 0.004 Å
• b: 33.095 ± 0.007 Å
• c: 21.482 ± 0.005 Å
• α: 90°
• β: 95.513 ± 0.008°
• γ: 90°
• Cell volume: 13333 ± 5 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: 0.1272
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No