Information card for entry 1553708

Structure parameters

• Chemical name: hexakis(4-carboxy-3,5-dimethylphenyl)triphenylene
• Formula: C72 H60 O12
• Calculated formula: C72 H60 O12
• SMILES: O=C(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: 14.593 ± 0.0005 Å
• b: 15.3214 ± 0.0005 Å
• c: 20.375 ± 0.0006 Å
• α: 102.97 ± 0.002°
• β: 102.468 ± 0.003°
• γ: 97.238 ± 0.003°
• Cell volume: 4261.2 ± 0.3 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: 0.1668
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.3034
• Weighted residual factors for all reflections included in the refinement: 0.3608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No