Information card for entry 4029516

Structure parameters

• Formula: C140.75 H156.75 Cl5.25 N15 O9
• Calculated formula: C140.76 H156.76 Cl5.27 N15 O9
• SMILES: [nH]1c2C3(c4[nH]c(C5(c6[nH]c(C7(c8[nH]c(C(c1cc2)(c1cc2Oc9nc%10c(nc9Oc9cc(Oc%11nc%12c(nc%11Oc%11cc5cc(Oc5nc%13c(nc5Oc5cc(Oc%14nc%15c(nc%14Oc(c2)c1)cccc%15)cc7c5)cccc%13)c%11)cccc%12)cc3c9)cccc%10)CCCCCCCCCCCC)cc8)CCCCCCCCCCCC)cc6)CCCCCCCCCCCC)cc4)CCCCCCCCCCCC.n1(=O)ccc(cc1)c1ccccc1.N#CC.N#CC.ClC(Cl)Cl.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: 18.928 ± 0.002 Å
• b: 33.493 ± 0.004 Å
• c: 20.956 ± 0.002 Å
• α: 90°
• β: 94.462 ± 0.004°
• γ: 90°
• Cell volume: 13245 ± 2 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: 0.2054
• Residual factor for significantly intense reflections: 0.1398
• Weighted residual factors for significantly intense reflections: 0.3747
• Weighted residual factors for all reflections included in the refinement: 0.4022
• Goodness-of-fit parameter for all reflections included in the refinement: 2.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No