Information card for entry 1563670

Structure parameters

• Common name: TolHAT
• 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(ethyne-2,1-diyl))hexabenzoic acid
• Formula: C102 H60 N6 O12
• Calculated formula: C102 H60 N6 O12
• SMILES: c1(ccc(cc1)C#Cc1ccc(cc1)C(=O)O)c1nc2c(c3nc(c4ccc(cc4)C#Cc4ccc(cc4)C(=O)O)c(c4ccc(cc4)C#Cc4ccc(cc4)C(=O)O)nc3c3nc(c4ccc(cc4)C#Cc4ccc(cc4)C(=O)O)c(c4ccc(cc4)C#Cc4ccc(cc4)C(=O)O)nc23)nc1c1ccc(cc1)C#Cc1ccc(cc1)C(=O)O
• 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: 59.5294 ± 0.0011 Å
• b: 59.5294 ± 0.0011 Å
• c: 6.96369 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21371.4 ± 0.8 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.1994
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.3874
• Weighted residual factors for all reflections included in the refinement: 0.42
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.81106 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No