Information card for entry 4029518

Structure parameters

• Formula: C144 H160 Cl6 N16 O10
• Calculated formula: C144 H160 Cl6 N16 O10
• SMILES: [nH]1c2C3(c4[nH]c(C5(c6[nH]c(C7(c8[nH]c(C(c1cc2)(c1cc2Oc9nc%10c(nc9Oc9cc(Oc%11nc%12c(nc%11Oc%11cc(Oc%13nc%14c(nc%13Oc%13cc(Oc%15nc%16c(nc%15Oc(c2)c1)cccc%16)cc7c%13)cccc%14)cc5c%11)cccc%12)cc3c9)cccc%10)CCCCCCCCCCCC)cc8)CCCCCCCCCCCC)cc6)CCCCCCCCCCCC)cc4)CCCCCCCCCCCC.n1(=O)ccc(cc1)c1ccc(OC)cc1.N#CC.N#CC.C(Cl)(Cl)Cl.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: 16.6712 ± 0.0012 Å
• b: 19.0842 ± 0.0013 Å
• c: 20.6478 ± 0.0015 Å
• α: 87.705 ± 0.003°
• β: 83.78 ± 0.002°
• γ: 87.876 ± 0.002°
• Cell volume: 6521.8 ± 0.8 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: 0.1602
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.352
• Weighted residual factors for all reflections included in the refinement: 0.3729
• Goodness-of-fit parameter for all reflections included in the refinement: 2.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No