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Information card for entry 7055064
Preview
| Coordinates | 7055064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 F6 N O |
|---|---|
| Calculated formula | C16 H11 F6 N O |
| 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 | 8.9803 ± 0.0004 Å |
| b | 10.8526 ± 0.0004 Å |
| c | 14.8181 ± 0.0005 Å |
| α | 90° |
| β | 92.763 ± 0.003° |
| γ | 90° |
| Cell volume | 1442.49 ± 0.1 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7055064.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. |
7055064.cif |
| 171309 | 2015-12-09 | cif/ Updating files of 7055061, 7055062, 7055063, 7055064, 7055065, 7055066, 7055067, 7055068, 7055069 Original log message: Adding full bibliography for 7055061--7055069.cif. |
7055064.cif |
| 153571 | 2015-08-21 | cif/ Adding structures of 7055061, 7055062, 7055063, 7055064, 7055065, 7055066, 7055067, 7055068, 7055069 via cif-deposit CGI script. |
7055064.cif |
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Users of the data should acknowledge the original authors of the
structural data.