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Information card for entry 4511219
Preview
| Coordinates | 4511219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H9 F4 N O |
|---|---|
| Calculated formula | C14 H9 F4 N O |
| SMILES | Fc1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1 |
| Title of publication | Experimental and Theoretical Characterization of Short H-Bonds with Organic Fluorine in Molecular Crystals |
| Authors of publication | Panini, Piyush; Chopra, Deepak |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3155 |
| a | 9.4513 ± 0.0003 Å |
| b | 13.6988 ± 0.0015 Å |
| c | 9.4512 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1223.66 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0759 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.921 |
| 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. |
4511219.cif |
| 179659 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511219.cif |
| 119051 | 2014-07-05 | cif/ Updating files of 4511219, 4511220, 4511221 Original log message: Adding full bibliography for 4511219--4511221.cif. |
4511219.cif |
| 115349 | 2014-06-03 | cif/ Adding structures of 4511219, 4511220, 4511221 via cif-deposit CGI script. |
4511219.cif |
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Users of the data should acknowledge the original authors of the
structural data.