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Information card for entry 4128750
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4128750.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H46 Cl4 N8 O12 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4128750.html
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Users of the data should acknowledge the original authors of the
structural data.