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Information card for entry 7055157
Preview
| Coordinates | 7055157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 F3 N O |
|---|---|
| Calculated formula | C15 H12 F3 N O |
| SMILES | FC(F)(F)c1ccc(N(C(=O)c2ccccc2)C)cc1 |
| Title of publication | Experimental and computational insights into the nature of weak intermolecular interactions in trifluoromethyl-substituted isomeric crystalline N-methyl-N-phenylbenzamides |
| Authors of publication | Panini, Piyush; Chopra, Deepak |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 8720 |
| a | 23.731 ± 0.005 Å |
| b | 8.3394 ± 0.0015 Å |
| c | 13.706 ± 0.002 Å |
| α | 90° |
| β | 106.707 ± 0.012° |
| γ | 90° |
| Cell volume | 2597.9 ± 0.8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7055157.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055157.cif |
| 170211 | 2015-11-08 | cif/ Adding structures of 7055157 via cif-deposit CGI script. |
7055157.cif |
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Users of the data should acknowledge the original authors of the
structural data.