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Information card for entry 7112530
Preview
| Coordinates | 7112530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H7 N3 O |
|---|---|
| Calculated formula | C7 H7 N3 O |
| SMILES | OCn1c2c(nn1)cccc2 |
| Title of publication | (AEDPH3)·(BtaH): a novel supramolecular plaster with formaldehyde adsorption and formaldehyde/ultraviolet ray-induced luminescence switching performance. |
| Authors of publication | Chen, Shuo-ping; Hu, Le; Zhang, Yu-qin; Deng, Pu; Li, Cong; Chen, Xi; Yuan, Liang-jie |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2012 |
| Journal volume | 48 |
| Journal issue | 4 |
| Pages of publication | 552 - 554 |
| a | 7.503 ± 0.002 Å |
| b | 9.923 ± 0.003 Å |
| c | 9.413 ± 0.003 Å |
| α | 90° |
| β | 95.388 ± 0.004° |
| γ | 90° |
| Cell volume | 697.7 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112530.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112530.cif |
| 110802 | 2014-04-20 | cif/ Adding structures of 7112528, 7112529, 7112530 via cif-deposit CGI script. |
7112530.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.