Information card for entry 4029517

Structure parameters

• Formula: C127.85 H148.7 Cl3.45 N15.85 O25
• Calculated formula: C127.85 H148.7 Cl3.45 N15.85 O25
• SMILES: C12(c3ccc(C4(c5[nH]c(C6(c7ccc(C(c8ccc1[nH]8)(c1cc8cc(c1)Oc1c(cc(c(c1)N(=O)=O)N(=O)=O)Oc1cc(cc2c1)Oc1c(cc(c(c1)N(=O)=O)N(=O)=O)Oc1cc4cc(c1)Oc1c(cc(c(c1)N(=O)=O)N(=O)=O)Oc1cc6cc(c1)Oc1c(cc(c(c1)N(=O)=O)N(=O)=O)O8)CCCCCCCCCCCC)[nH]7)CCCCCCCCCCCC)cc5)CCCCCCCCCCCC)[nH]3)CCCCCCCCCCCC.c1cc(ccn1=O)N(C)C.C(Cl)(Cl)Cl.C(#N)C.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: 17.391 ± 0.002 Å
• b: 18.813 ± 0.002 Å
• c: 21.08 ± 0.003 Å
• α: 75.75 ± 0.004°
• β: 80.301 ± 0.004°
• γ: 64.164 ± 0.004°
• Cell volume: 6001.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1716
• Residual factor for significantly intense reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.3114
• Weighted residual factors for all reflections included in the refinement: 0.344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No