Information card for entry 7131678

Structure parameters

• Chemical name: 4,5,9,10-Tetrakis(4-carboxyphenyl)pyrene
• Formula: C77 H56 O8
• Calculated formula: C77 H56 O8
• Title of publication: Statically and dynamically flexible hydrogen-bonded frameworks based on 4,5,9,10-tetrakis(4-carboxyphenyl)pyrene.
• Authors of publication: Hashimoto, Taito; Oketani, Ryusei; Inoue, Asato; Okubo, Kohei; Oka, Kouki; Tohnai, Norimitsu; Kamiya, Kazuhide; Nakanishi, Shuji; Hisaki, Ichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 47
• Pages of publication: 7224 - 7227
• a: 7.6554 ± 0.0013 Å
• b: 15.342 ± 0.003 Å
• c: 24.524 ± 0.005 Å
• α: 90°
• β: 94.763 ± 0.018°
• γ: 90°
• Cell volume: 2870.4 ± 0.9 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3606
• Residual factor for significantly intense reflections: 0.1408
• Weighted residual factors for significantly intense reflections: 0.341
• Weighted residual factors for all reflections included in the refinement: 0.4412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No