Information card for entry 4130411

Structure parameters

• Formula: C138 H75 Cl3 O24
• Calculated formula: C138 H75 Cl3 O24
• SMILES: Clc1c(Cl)cc(Cl)cc1.O=C(O)c1ccc(c2cc3C#Cc4c(C#Cc5c(C#Cc3cc2c2ccc(cc2)C(=O)O)cc(c(c5)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc(c(c4)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1.OC(=O)c1ccc(c2cc3C#Cc4c(C#Cc5c(C#Cc3cc2c2ccc(cc2)C(=O)O)cc(c(c5)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc(c(c4)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1
• Title of publication: A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials.
• Authors of publication: Hisaki, Ichiro; Nakagawa, Shoichi; Ikenaka, Nobuaki; Imamura, Yutaka; Katouda, Michio; Tashiro, Motomichi; Tsuchida, Hiromu; Ogoshi, Tomoki; Sato, Hiroyasu; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6617 - 6628
• a: 15.3981 ± 0.0002 Å
• b: 21.2475 ± 0.0002 Å
• c: 23.5028 ± 0.0002 Å
• α: 67.6497 ± 0.0006°
• β: 76.3614 ± 0.0006°
• γ: 83.8777 ± 0.0007°
• Cell volume: 6910.01 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.3245
• Weighted residual factors for all reflections included in the refinement: 0.3362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No