Information card for entry 4029513

Structure parameters

• Formula: C96 H140 N6 O10
• Calculated formula: C96 H140 N6 O10
• SMILES: c12C(c3[nH]c(C(c4ccc(C(c5ccc([nH]5)C(c(cc1)[nH]2)(c1cc(cc(c1)O)O)CCCCCCCCCCCC)(c1cc(cc(c1)O)O)CCCCCCCCC/C=C/C)[nH]4)(c1cc(cc(c1)O)O)CCCCCCCCCCCC)cc3)(c1cc(cc(c1)O)O)CCCCCCCCCCCC.N#CC.N#CC.O.O
• 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: 13.9132 ± 0.0008 Å
• b: 17.1884 ± 0.001 Å
• c: 38.339 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9168.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.2803
• Weighted residual factors for all reflections included in the refinement: 0.2975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No