Information card for entry 7155301

Structure parameters

• Formula: C56 H82 Cl4 O14
• Calculated formula: C56 H82 Cl4 O14
• SMILES: C(c1c(cc(c(c1)Cl)O)O)(c1cc(Cl)c(cc1O)O)c1ccc(C(c2c(cc(c(c2)Cl)O)O)c2c(cc(c(c2)Cl)O)O)cc1.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC
• Title of publication: Open-resorcinarenes, a new family of multivalent scaffolds.
• Authors of publication: Cominetti, Marco M. D.; Hughes, David L.; Matthews, Susan E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 10161 - 10164
• a: 19.5798 ± 0.0005 Å
• b: 10.5855 ± 0.0002 Å
• c: 30.2255 ± 0.0008 Å
• α: 90°
• β: 100.449 ± 0.002°
• γ: 90°
• Cell volume: 6160.7 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No