Information card for entry 7118399

Structure parameters

• Formula: C160 H112 O34
• Calculated formula: C160 H112 O34
• SMILES: OC(=O)c1ccc(c2cc3c(cc2c2ccc(cc2)C(=O)O)c2cc(c(cc2c2cc(c(cc32)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.OC(=O)c1ccc(c2cc3c(cc2c2ccc(cc2)C(=O)O)c2cc(c(cc2c2cc(c(cc32)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.O=C(OC)c1ccccc1.O=C(OC)c1ccccc1.O=C(OC)c1ccccc1.O(C(=O)c1ccccc1)C.O=C(OC)c1ccccc1
• Title of publication: Polymorphs of layered assemblies of hydrogen-bonded hexagonal networks caused by conformational frustration
• Authors of publication: Ichiro Hisaki; Nobuaki Ikenaka; Norimitsu Tohnai; Mikiji Miyata
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 300
• a: 12.8218 ± 0.0009 Å
• b: 15.8756 ± 0.0011 Å
• c: 38.6736 ± 0.0018 Å
• α: 93.295 ± 0.003°
• β: 93.991 ± 0.003°
• γ: 102.38 ± 0.003°
• Cell volume: 7649.3 ± 0.8 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1592
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.3173
• Weighted residual factors for all reflections included in the refinement: 0.3604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No