Information card for entry 1563672

Structure parameters

• Common name: ThiaHAT
• Chemical name: 4,4',4'',4''',4'''',4'''''-((dipyrazino[2,3-f:2',3'-h]quinoxaline-2,3,6,7,10,11-hexaylhexakis(benzene-4,1-diyl))hexakis(benzo[c][1,2,5]thiadiazole-7,4-diyl))hexabenzoic acid
• Formula: C126 H66 N18 O12 S6
• Calculated formula: C126 H66 N18 O12 S6
• 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: 65.827 ± 0.005 Å
• b: 65.827 ± 0.005 Å
• c: 6.9879 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 26223 ± 4 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.1673
• Weighted residual factors for significantly intense reflections: 0.4068
• Weighted residual factors for all reflections included in the refinement: 0.4353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.81128 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No