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Information card for entry 7210759
Preview
| Coordinates | 7210759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H8 F3 N O |
|---|---|
| Calculated formula | C9 H8 F3 N O |
| SMILES | N(c1cc(ccc1)C(F)(F)F)C(=O)C |
| Title of publication | Quantitative insights into energy contributions of intermolecular interactions in fluorine and trifluoromethyl substituted isomeric N-phenylacetamides and N-methylbenzamides |
| Authors of publication | Panini, Piyush; Chopra, Deepak |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 18 |
| Pages of publication | 3711 |
| a | 13.5119 ± 0.0006 Å |
| b | 9.7785 ± 0.0004 Å |
| c | 6.7775 ± 0.0003 Å |
| α | 90° |
| β | 99.459 ± 0.003° |
| γ | 90° |
| Cell volume | 883.31 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| 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. |
7210759.cif |
| 180438 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/07. |
7210759.cif |
| 90118 | 2013-11-17 | cif/ Adding structures of 7210754, 7210755, 7210756, 7210757, 7210758, 7210759, 7210760, 7210761, 7210762, 7210763, 7210764, 7210765, 7210766, 7210767 via cif-deposit CGI script. |
7210759.cif |
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Users of the data should acknowledge the original authors of the
structural data.