Information card for entry 1553710

Structure parameters

• Chemical name: hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene, methyl benzoate solvate
• Formula: C80 H68 O14
• Calculated formula: C80 H67.9999 O13.9998
• SMILES: c1c(c(cc2c3cc(c(cc3c3cc(c(cc3c12)c1cc(c(C(=O)O)c(c1)C)C)c1cc(c(c(c1)C)C(=O)O)C)c1cc(c(c(c1)C)C(=O)O)C)c1cc(c(c(c1)C)C(=O)O)C)c1cc(c(c(c1)C)C(=O)O)C)c1cc(c(c(c1)C)C(=O)O)C.c1(ccccc1)C(=O)OC
• Title of publication: Sterically crowded hydrogen-bonded hexagonal network frameworks
• Authors of publication: Hisaki, Ichiro; Ikenaka, Nobuaki; Tsuzuki, Seiji; Tohnai, Norimitsu
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 338
• a: 27.8455 ± 0.0003 Å
• b: 22.4501 ± 0.0002 Å
• c: 29.8331 ± 0.0003 Å
• α: 90°
• β: 95.3352 ± 0.0009°
• γ: 90°
• Cell volume: 18568.9 ± 0.3 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.2926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No