Information card for entry 4128749

Structure parameters

• Formula: C60 H44 N8 O13
• Calculated formula: C60 H44 N8 O13
• SMILES: O=C1N2C(=O)c3cc(c4ccc5c(c4)C(=O)N(C5=O)CCN4CCN5C(=O)c6c(cc(c7ccc8c(C(=O)N(C8=O)CCN(CC2)CCN2C(=O)c8c(cc(c9ccc%10c(c9)C(=O)N(C%10=O)CC4)cc8)C2=O)c7)cc6)C5=O)ccc13.O
• Title of publication: Soft Porous Crystal Based upon Organic Cages That Exhibit Guest-Induced Breathing and Selective Gas Separation.
• Authors of publication: Wang, Zhifang; Sikdar, Nivedita; Wang, Shi-Qiang; Li, Xia; Yu, Meihui; Bu, Xian-He; Chang, Ze; Zou, Xiaolong; Chen, Yao; Cheng, Peng; Yu, Kuang; Zaworotko, Michael J.; Zhang, Zhenjie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 23
• Pages of publication: 9408 - 9414
• a: 18.6187 ± 0.0015 Å
• b: 15.7648 ± 0.001 Å
• c: 17.9841 ± 0.0011 Å
• α: 90°
• β: 103.318 ± 0.007°
• γ: 90°
• Cell volume: 5136.7 ± 0.6 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1983
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No