Information card for entry 4124343

Structure parameters

• Formula: C38 H32 N20
• Calculated formula: C38 H32 N20
• SMILES: c1(nc(c2ccc(cc2)C(=C(c2ccc(c3nc(nc(n3)N)N)cc2)\c2ccc(c3nc(nc(n3)N)N)cc2)/c2ccc(c3nc(nc(n3)N)N)cc2)nc(n1)N)N
• Title of publication: A Flexible Microporous Hydrogen-Bonded Organic Framework for Gas Sorption and Separation.
• Authors of publication: Wang, Hailong; Li, Bin; Wu, Hui; Hu, Tong-Liang; Yao, Zizhu; Zhou, Wei; Xiang, Shengchang; Chen, Banglin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 31
• Pages of publication: 9963 - 9970
• a: 21.647 ± 0.0005 Å
• b: 22.0832 ± 0.0005 Å
• c: 14.1759 ± 0.0003 Å
• α: 90°
• β: 92.692 ± 0.002°
• γ: 90°
• Cell volume: 6769.1 ± 0.3 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 3
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No