Information card for entry 1553707

Structure parameters

• Chemical name: hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene
• Formula: C72 H60 O12
• Calculated formula: C72 H60 O12
• SMILES: OC(=O)c1c(cc(c2c(cc3c4cc(c(cc4c4cc(c(cc4c3c2)c2cc(c(c(c2)C)C(=O)O)C)c2cc(c(c(c2)C)C(=O)O)C)c2cc(c(c(c2)C)C(=O)O)C)c2cc(c(c(c2)C)C(=O)O)C)c2cc(c(c(c2)C)C(=O)O)C)cc1C)C
• 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: 13.2528 ± 0.0003 Å
• b: 16.273 ± 0.0004 Å
• c: 18.7976 ± 0.0004 Å
• α: 100.659 ± 0.0008°
• β: 93.188 ± 0.0008°
• γ: 98.3918 ± 0.0014°
• Cell volume: 3927.09 ± 0.16 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: 0.134
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.4032
• Weighted residual factors for all reflections included in the refinement: 0.4165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.957
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No