Information card for entry 7131673

Structure parameters

• Chemical name: CP-Py-3
• 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: 7.5864 ± 0.0017 Å
• b: 9.404 ± 0.003 Å
• c: 13.016 ± 0.003 Å
• α: 78.06 ± 0.02°
• β: 86.453 ± 0.017°
• γ: 67.84 ± 0.02°
• Cell volume: 841.3 ± 0.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.2777
• Residual factor for significantly intense reflections: 0.2112
• Weighted residual factors for significantly intense reflections: 0.5583
• Weighted residual factors for all reflections included in the refinement: 0.5974
• Goodness-of-fit parameter for all reflections included in the refinement: 2.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.81111 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No