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Information card for entry 7251057
Preview
| Coordinates | 7251057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 N2 O2 |
|---|---|
| Calculated formula | C17 H14 N2 O2 |
| Title of publication | A deep dive into mechanochemical organic reactions by accurate crystallographic analysis via TAAM refinement |
| Authors of publication | Constantin, Ana Maria; Mele, Francesco; Botla, Vinayak; Della Ca', Nicola; Maggi, Raimondo; Maestri, Giovanni; Cerveri, Alessandro; Sundermann, Remie Matthieu; Cauzzi, Daniele; Pancrazzi, francesco; Mazzeo, Paolo Pio |
| Journal of publication | CrystEngComm |
| Year of publication | 2025 |
| a | 11.954 ± 0.002 Å |
| b | 7.454 ± 0.002 Å |
| c | 15.468 ± 0.003 Å |
| α | 90° |
| β | 95.33 ± 0.03° |
| γ | 90° |
| Cell volume | 1372.3 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294.15 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302954 (current) | 2025-10-18 | cif/ Adding structures of 7251056, 7251057 via cif-deposit CGI script. |
7251057.cif |
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Users of the data should acknowledge the original authors of the
structural data.