Information card for entry 7155304

Structure parameters

• Formula: C24 H22 Cl2 O5
• Calculated formula: C24 H22 Cl2 O5
• SMILES: c12c(cccc1)C1Oc3c(C2c2c(O1)cc(O)c(Cl)c2)cc(c(c3)O)Cl.CCOCC
• 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: 12.3214 ± 0.0006 Å
• b: 11.6802 ± 0.0005 Å
• c: 15.2837 ± 0.0006 Å
• α: 90°
• β: 107.433 ± 0.004°
• γ: 90°
• Cell volume: 2098.54 ± 0.17 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No