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Information card for entry 7232214
Preview
| Coordinates | 7232214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H13 N3 O Se |
|---|---|
| Calculated formula | C19 H13 N3 O Se |
| Title of publication | New insights into chalcogen bonding provided by co-crystal structures of benzisoselenazolinone derivatives and nitrogen bases |
| Authors of publication | Fellowes, Thomas; White, Jonathan M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 10 |
| Pages of publication | 1539 |
| a | 20.7476 ± 0.0009 Å |
| b | 4.9407 ± 0.0002 Å |
| c | 17.6687 ± 0.0007 Å |
| α | 90° |
| β | 107.376 ± 0.004° |
| γ | 90° |
| Cell volume | 1728.53 ± 0.13 Å3 |
| Cell temperature | 130.01 ± 0.1 K |
| Ambient diffraction temperature | 130.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7232214.cif |
| 223484 | 2019-11-07 | cif/ Updating files of 7232209, 7232210, 7232211, 7232212, 7232213, 7232214, 7232215, 7232216, 7232217 Original log message: Adding full bibliography for 7232209--7232217.cif. |
7232214.cif |
| 213268 | 2019-01-24 | cif/ Adding structures of 7232209, 7232210, 7232211, 7232212, 7232213, 7232214, 7232215, 7232216, 7232217 via cif-deposit CGI script. |
7232214.cif |
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Users of the data should acknowledge the original authors of the
structural data.