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Information card for entry 7245200
Preview
| Coordinates | 7245200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 F12 N2 O2 |
|---|---|
| Calculated formula | C18 H12 F12 N2 O2 |
| SMILES | n1cccc2ccc3cccnc3c12.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F |
| 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 | 7.3987 ± 0.0002 Å |
| b | 16.0317 ± 0.0004 Å |
| c | 18.002 ± 0.0004 Å |
| α | 90° |
| β | 98.686 ± 0.001° |
| γ | 90° |
| Cell volume | 2110.79 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.095 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.2496 |
| Weighted residual factors for all reflections included in the refinement | 0.2655 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276880 (current) | 2022-07-23 | cif/ Adding structures of 7245200, 7245201 via cif-deposit CGI script. |
7245200.cif |
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