Information card for entry 7131676

Structure parameters

• Chemical name: CP-Py-1-TCB
• Formula: C44 H26 O8
• Calculated formula: C44 H26 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: 6.7428 ± 0.0003 Å
• b: 15.8023 ± 0.0009 Å
• c: 27.6306 ± 0.0012 Å
• α: 90°
• β: 93.044 ± 0.004°
• γ: 90°
• Cell volume: 2939.9 ± 0.2 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: 0.1261
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.3012
• Weighted residual factors for all reflections included in the refinement: 0.3294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No