Information card for entry 4120247

Structure parameters

• Formula: C24 H18 N6 O3
• Calculated formula: C24 H18 N6 O3
• SMILES: c1(cc(cc(c1)C(=O)Nc1ccncc1)C(=O)Nc1ccncc1)C(=O)Nc1ccncc1
• Title of publication: A Microporous Hydrogen-Bonded Organic Framework: Exceptional Stability and Highly Selective Adsorption of Gas and Liquid
• Authors of publication: Xu-Zhong Luo; Xin-Jian Jia; Ji-Hua Deng; Jin-Lian Zhong; Hui-Jin Liu; Ke-Jun Wang; Di-Chang Zhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11684 - 11687
• a: 26.128 ± 0.003 Å
• b: 15.348 ± 0.0015 Å
• c: 15.9352 ± 0.0015 Å
• α: 90°
• β: 126.412 ± 0.005°
• γ: 90°
• Cell volume: 5142.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0961
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No