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Information card for entry 7242695
Preview
| Coordinates | 7242695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 F N2 O2 |
|---|---|
| Calculated formula | C14 H11 F N2 O2 |
| SMILES | O=C(Nc1c(cccc1)C(=O)N)c1c(F)cccc1 |
| Title of publication | Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations |
| Authors of publication | Tiwari, Surbhi; Arya, Neeru; Mishra, Sandeep Kumar; Suryaprakash, N. |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 25 |
| Pages of publication | 15195 - 15202 |
| a | 7.4017 ± 0.0004 Å |
| b | 9.1653 ± 0.0004 Å |
| c | 9.6034 ± 0.0004 Å |
| α | 97.121 ± 0.002° |
| β | 98.953 ± 0.002° |
| γ | 106.99 ± 0.003° |
| Cell volume | 605.48 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1959 |
| Weighted residual factors for all reflections included in the refinement | 0.2021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264445 (current) | 2021-04-23 | cif/ Adding structures of 7242695 via cif-deposit CGI script. |
7242695.cif |
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Users of the data should acknowledge the original authors of the
structural data.