Information card for entry 7118402

Structure parameters

• Formula: C68 H44 O14
• Calculated formula: C68 H44 O14
• SMILES: O=C(O)c1ccc(c2cc3c4cc(c(cc4c4cc(c(cc4c3cc2c2ccc(cc2)C(=O)O)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: 14.5303 ± 0.0005 Å
• b: 14.9461 ± 0.0006 Å
• c: 20.2579 ± 0.0008 Å
• α: 102.355 ± 0.0018°
• β: 101.544 ± 0.0016°
• γ: 99.0611 ± 0.0017°
• Cell volume: 4117.4 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.1357
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.2889
• Weighted residual factors for all reflections included in the refinement: 0.3257
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No