Information card for entry 7116438

Structure parameters

• Formula: C132 H120 N24
• Calculated formula: C132 H120 N24
• SMILES: n1c2nc3nc1c1ccc(cc1)C=N[C@@H]1CCCC[C@H]1N=Cc1ccc(c4nc5nc(n4)c4ccc(cc4)C=N[C@H]4[C@H](N=Cc6ccc(c7nc(nc(n7)c7ccc(cc7)C=N[C@H]7[C@H](N=Cc8ccc3cc8)CCCC7)c3ccc(cc3)C=N[C@H]3[C@H](N=Cc7ccc(c8nc(nc(n8)c8ccc(cc8)C=N[C@H]8[C@H](N=Cc9ccc2cc9)CCCC8)c2ccc(cc2)C=N[C@@H]2CCCC[C@H]2N=Cc2ccc5cc2)cc7)CCCC3)cc6)CCCC4)cc1
• Title of publication: Targeted synthesis of a large triazine-based [4+6] organic molecular cage: structure, porosity and gas separation
• Authors of publication: Huimin Ding; Yihui Yang; Bijian Li; Feng Pan; Guozhu Zhu; Matthias Zeller; Daqiang Yuan; Cheng Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1976
• a: 23.855 ± 0.005 Å
• b: 26.655 ± 0.005 Å
• c: 27.082 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17220 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No