Information card for entry 7118403

Structure parameters

• Formula: C60 H36 O12
• Calculated formula: C60 H36 O12
• 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
• 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: 15.4431 ± 0.0003 Å
• b: 20.9868 ± 0.0004 Å
• c: 28.0527 ± 0.0006 Å
• α: 103.362 ± 0.0013°
• β: 98.9655 ± 0.0011°
• γ: 105.805 ± 0.001°
• Cell volume: 8275.7 ± 0.3 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 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: 0.1538
• Residual factor for significantly intense reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.3619
• Weighted residual factors for all reflections included in the refinement: 0.389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.489
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No