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Information card for entry 1572303
Preview
| Coordinates | 1572303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | BC-4Np |
|---|---|
| Chemical name | 6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one) |
| Formula | C68 H36 N6 O4 |
| Calculated formula | C68 H36 N6 O4 |
| SMILES | C1(=O)c2c3c(ccc(c3ccc2)c2cc3c(n(c4c3cc(cc4)c3ccc4NC(=O)c5c4c3ccc5)n3c4ccc(c5ccc6c7c(C(=O)N6)cccc57)cc4c4c3ccc(c4)c3ccc4NC(=O)c5c4c3ccc5)cc2)N1 |
| Title of publication | Self-correcting mismatches in metastable hydrogen-bonded organic frameworks with an 11-fold interpenetrated array. |
| Authors of publication | Xia, Guomin; Zhou, Chunlei; Xiao, Xingliang; Yang, Yang; Yu, Fuqing; Wang, Hongming |
| Journal of publication | Chemical science |
| Year of publication | 2024 |
| Journal volume | 15 |
| Journal issue | 35 |
| Pages of publication | 14336 - 14343 |
| a | 11.685 ± 0.003 Å |
| b | 30.037 ± 0.008 Å |
| c | 16.64 ± 0.004 Å |
| α | 90° |
| β | 109.381 ± 0.008° |
| γ | 90° |
| Cell volume | 5509 ± 2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0636 |
| Weighted residual factors for significantly intense reflections | 0.1858 |
| Weighted residual factors for all reflections included in the refinement | 0.2019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295197 (current) | 2024-10-06 | cif/ Updating files of 1572302, 1572303, 1572304, 1572305 Original log message: Adding full bibliography for 1572302--1572305.cif. |
1572303.cif |
| 294014 | 2024-08-07 | cif/ Adding structures of 1572302, 1572303, 1572304, 1572305 via cif-deposit CGI script. |
1572303.cif |
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Users of the data should acknowledge the original authors of the
structural data.