Information card for entry 1563671

Structure parameters

• Common name: BPTp
• Chemical name: 4',4''',4''''',4''''''',4'''''''''-(11-(4'-methyl-[1,1'-biphenyl]-4-yl)triphenylene-2,3,6,7,10-pentayl)pentakis(([1,1'-biphenyl]-4-carboxylic acid))
• Formula: C108 H72 Cl6 O12
• Calculated formula: C108 H72 Cl6 O12
• Title of publication: Construction of Isostructural Hydrogen-bonded Organic Frameworks: Limitations and Possibilities of Pore Expansion
• Authors of publication: Suzuki, Yuto; GUTIÉRREZ, MARIO; Tanaka, Senri; Gomez Garcia, Eduardo; Tohnai, Norimitsu; Yasuda, Nobuhiro; Matubayasi, Nobuyuki; Douhal, Abderrazzak; Hisaki, Ichiro
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.3082 ± 0.0003 Å
• b: 53.691 ± 0.0012 Å
• c: 30.7096 ± 0.0006 Å
• α: 90°
• β: 97.504 ± 0.002°
• γ: 90°
• Cell volume: 15216.2 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1786
• Residual factor for significantly intense reflections: 0.1349
• Weighted residual factors for significantly intense reflections: 0.3858
• Weighted residual factors for all reflections included in the refinement: 0.4215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No