Information card for entry 4130409

Structure parameters

• Formula: C81 H60 Cl3 N3 O15
• Calculated formula: C81 H60 Cl3 N3 O15
• 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: 14.2413 ± 0.0003 Å
• b: 16.8612 ± 0.0003 Å
• c: 20.8726 ± 0.0004 Å
• α: 89.539 ± 0.0008°
• β: 88.175 ± 0.0008°
• γ: 82.566 ± 0.0008°
• Cell volume: 4967.35 ± 0.17 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2245
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.3723
• Weighted residual factors for all reflections included in the refinement: 0.4397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No