Information card for entry 4029519

Structure parameters

• Formula: C129.75 H148 Cl3.75 N14.25 O8
• Calculated formula: C129.75 H148 Cl3.75 N14.25 O8
• SMILES: O1c2cc3Oc4nc5c(nc4Oc4cc6C7(c8[nH]c(C(c9[nH]c(C%10(c%11[nH]c(cc%11)C(c%11[nH]c7cc%11)(c7cc(Oc%11nc%12ccccc%12nc%11Oc(c4)c6)cc(Oc4nc6c(nc4Oc4cc(Oc%11c1nc1ccccc1n%11)cc%10c4)cccc6)c7)CCCCCCCCCCCC)CCCCCCCCCCCC)cc9)(c(c3)c2)CCCCCCCCCCCC)cc8)CCCCCCCCCCCC)cccc5.C(Cl)(Cl)Cl.N#CC.C(Cl)(Cl)Cl.N#CC.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: 16.5188 ± 0.0012 Å
• b: 17.8039 ± 0.0012 Å
• c: 21.7829 ± 0.0015 Å
• α: 95.035 ± 0.002°
• β: 105.878 ± 0.002°
• γ: 102.007 ± 0.002°
• Cell volume: 5955.4 ± 0.7 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: 0.1232
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2718
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No