Information card for entry 4128750

Structure parameters

• Formula: C62 H46 Cl4 N8 O12
• Calculated formula: C62 H46 Cl4 N8 O12
• SMILES: ClCCl.ClCCl.O=C1c2c3ccc(c4cc5C(=O)N(C(=O)c5cc4)CCN4CCN5C(=O)c6cc(c7cc8C(=O)N(C(=O)c8cc7)CCN(CCN7C(=O)c8cc(c9cc%10c(C(=O)N(C%10=O)CC4)cc9)ccc8C7=O)CCN1C3=O)ccc6C5=O)c2
• 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: 20.7759 ± 0.0007 Å
• b: 15.7504 ± 0.0006 Å
• c: 18.2205 ± 0.0006 Å
• α: 90°
• β: 97.372 ± 0.003°
• γ: 90°
• Cell volume: 5913 ± 0.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No