Information card for entry 7245099

Structure parameters

• Chemical name: hexakis(4-carboxyphenyl)triquinoxalinehexadehydro[12]annulene N,N-dimethylacetamide methyl benzoate solvate
• Formula: C106 H72.5 N6.5 O20.5
• Calculated formula: C80 H44 N6 O14.5
• SMILES: O=C(O)c1ccc(c2nc3cc4C#Cc5c(C#Cc6c(C#Cc4cc3nc2c2ccc(cc2)C(=O)O)cc2nc(c(nc2c6)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc2nc(c(nc2c5)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.O=C(OC)c1ccccc1.O
• Title of publication: Quinoxaline-annelated hexadehydro[12]annulene: Use of a new building block to construct a hydrogen-bonded hexagonal molecular network
• Authors of publication: Kobayashi, Mayu; Kubo, Haruka; Oketani, Ryusei; Hisaki, Ichiro
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 49.9843 ± 0.0013 Å
• b: 28.7291 ± 0.0006 Å
• c: 26.9217 ± 0.0008 Å
• α: 90°
• β: 96.118 ± 0.002°
• γ: 90°
• Cell volume: 38439.5 ± 1.7 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No