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Information card for entry 7232053
Preview
| Coordinates | 7232053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H9 N3 O3 |
|---|---|
| Calculated formula | C9 H9 N3 O3 |
| SMILES | O(c1cc(OC)c2nnn(C=O)c2c1)C |
| Title of publication | Substituent effects in solid-state assembly of activated benzotriazoles |
| Authors of publication | Wenholz, Daniel S.; Bhadbhade, Mohan; Kandemir, Hakan; Ho, Junming; Kumar, Naresh; Black, David StC. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 5 |
| Pages of publication | 835 |
| a | 8.595 ± 0.007 Å |
| b | 4.645 ± 0.004 Å |
| c | 22.624 ± 0.018 Å |
| α | 90° |
| β | 91.293 ± 0.018° |
| γ | 90° |
| Cell volume | 903 ± 1.3 Å3 |
| Cell temperature | 149.61 K |
| Ambient diffraction temperature | 149.61 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 | 0.236 |
| Residual factor for significantly intense reflections | 0.0936 |
| Weighted residual factors for significantly intense reflections | 0.1552 |
| Weighted residual factors for all reflections included in the refinement | 0.2091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232053.cif |
| 298703 | 2025-04-03 | cif/7: Fixing Z values and formulae |
7232053.cif |
| 223552 | 2019-11-07 | cif/ Updating files of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 Original log message: Adding full bibliography for 7232053--7232059.cif. |
7232053.cif |
| 212741 | 2018-12-22 | cif/ Adding structures of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 via cif-deposit CGI script. |
7232053.cif |
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Users of the data should acknowledge the original authors of the
structural data.