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Information card for entry 7245201
Preview
| Coordinates | 7245201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 F6 N2 O |
|---|---|
| Calculated formula | C16 H12 F6 N2 O |
| Title of publication | Quantification of secondary electrostatic interactions in H-bonded complexes |
| Authors of publication | Storer, Maria Chiara; Hunter, Christopher A. |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2022 |
| a | 11.1618 ± 0.0007 Å |
| b | 12.3056 ± 0.0007 Å |
| c | 11.4093 ± 0.0007 Å |
| α | 90° |
| β | 97.225 ± 0.003° |
| γ | 90° |
| Cell volume | 1554.65 ± 0.16 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276880 (current) | 2022-07-23 | cif/ Adding structures of 7245200, 7245201 via cif-deposit CGI script. |
7245201.cif |
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Users of the data should acknowledge the original authors of the
structural data.