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Information card for entry 1569136
Preview
| Coordinates | 1569136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H77 N36 O20 |
|---|---|
| Calculated formula | C84 H77 N36 O20 |
| SMILES | O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5CN6C(=O)N7C8N(C(=O)N(C68)CN6C(=O)N(C1C56)C3)CN1C3N(C(=O)N5C3N(C1=O)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C16)C3)CN1C(=O)N(C3N(C(=O)N(C13)C5)C4)C2)C7.OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1.[n+]1(ccc(c2ccncc2)cc1)Cc1ccc(C(=O)[O-])cc1 |
| Title of publication | Colossal negative thermal expansion in a cucurbit[8]uril-enabled uranyl-organic polythreading framework <i>via</i> thermally induced relaxation. |
| Authors of publication | Jin, Qiu-Yan; Liang, Yuan-Yuan; Zhang, Zhi-Hui; Meng, Liao; Geng, Jun-Shan; Hu, Kong-Qiu; Yu, Ji-Pan; Chai, Zhi-Fang; Mei, Lei; Shi, Wei-Qun |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 6330 - 6340 |
| a | 14.2111 ± 0.0008 Å |
| b | 20.6527 ± 0.001 Å |
| c | 36.062 ± 0.002 Å |
| α | 90° |
| β | 98.644 ± 0.002° |
| γ | 90° |
| Cell volume | 10463.9 ± 1 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284907 (current) | 2023-07-05 | cif/ Updating files of 1569127, 1569128, 1569129, 1569130, 1569131, 1569132, 1569133, 1569134, 1569135, 1569136, 1569137, 1569138, 1569139, 1569140, 1569141, 1569142, 1569143, 1569144, 1569145, 1569146, 1569147, 1569148, 1569149, 1569150, 1569151, 1569152, 1569153, 1569154, 1569155, 1569156, 1569157, 1569158, 1569159 Original log message: Adding full bibliography for 1569127--1569159.cif. |
1569136.cif |
| 283696 | 2023-05-12 | cif/ Adding structures of 1569127, 1569128, 1569129, 1569130, 1569131, 1569132, 1569133, 1569134, 1569135, 1569136, 1569137, 1569138, 1569139, 1569140, 1569141 via cif-deposit CGI script. |
1569136.cif |
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Users of the data should acknowledge the original authors of the
structural data.