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Information card for entry 7232058
Preview
| Coordinates | 7232058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H11 N3 O4 |
|---|---|
| Calculated formula | C10 H11 N3 O4 |
| 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 | 13.073 ± 0.006 Å |
| b | 4.901 ± 0.002 Å |
| c | 16.934 ± 0.008 Å |
| α | 90° |
| β | 106.837 ± 0.013° |
| γ | 90° |
| Cell volume | 1038.5 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.149 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
7232058.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. |
7232058.cif |
| 212741 | 2018-12-22 | cif/ Adding structures of 7232053, 7232054, 7232055, 7232056, 7232057, 7232058, 7232059 via cif-deposit CGI script. |
7232058.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.