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Information card for entry 7210453
Preview
| Coordinates | 7210453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H23 F3 N3 Na O7 S |
|---|---|
| Calculated formula | C17 H23 F3 N3 Na O7 S |
| SMILES | S(=O)([O-])(=N)c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1.[Na+].O.O.O.O.O |
| Title of publication | Celecoxib sodium salt: engineering crystal forms for performance |
| Authors of publication | Remenar, Julius F.; Tawa, Mark D.; Peterson, Matthew L.; Almarsson, Örn; Hickey, Magali B.; Foxman, Bruce M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 1081 - 1089 |
| a | 25.9317 ± 0.0014 Å |
| b | 9.034 ± 0.0005 Å |
| c | 19.4396 ± 0.001 Å |
| α | 90° |
| β | 100.535 ± 0.002° |
| γ | 90° |
| Cell volume | 4477.3 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| 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 | 0.0623 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for all reflections | 0.1163 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288252 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name. |
7210453.cif |
| 183806 | 2016-06-20 | cif/4-7: Fixing some wrong Z values. |
7210453.cif |
| 180435 | 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 7/21/04. |
7210453.cif |
| 88407 | 2013-09-12 | cif/ Adding structures of 7210453 via cif-deposit CGI script. |
7210453.cif |
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Users of the data should acknowledge the original authors of the
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