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Information card for entry 7234315
Preview
| Coordinates | 7234315.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 N3 O2 |
|---|---|
| Calculated formula | C14 H14 N3 O2 |
| Title of publication | Systematic investigation of hydrogen-bond propensities for informing co-crystal design and assembly |
| Authors of publication | Sarkar, Nandini; Sinha, Abhijeet S.; Aakeröy, Christer B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 40 |
| Pages of publication | 6048 |
| a | 10.478 ± 0.003 Å |
| b | 10.115 ± 0.003 Å |
| c | 13.052 ± 0.004 Å |
| α | 90° |
| β | 106.83 ± 0.012° |
| γ | 90° |
| Cell volume | 1324.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0942 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
7234315.cif |
| 223629 | 2019-11-07 | cif/ Updating files of 7234314, 7234315, 7234316 Original log message: Adding full bibliography for 7234314--7234316.cif. |
7234315.cif |
| 219052 | 2019-10-03 | cif/ Adding structures of 7234314, 7234315, 7234316 via cif-deposit CGI script. |
7234315.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.