Information card for entry 7118404

Structure parameters

• Formula: C68 H44 O14
• Calculated formula: C68 H44 O14
• SMILES: O=C(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
• 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: 19.1278 ± 0.0002 Å
• b: 22.403 ± 0.0002 Å
• c: 22.3984 ± 0.0002 Å
• α: 60.046 ± 0.0006°
• β: 87.4093 ± 0.0005°
• γ: 81.0545 ± 0.0004°
• Cell volume: 8209.05 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.134
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.426
• Weighted residual factors for all reflections included in the refinement: 0.4451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.687
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No