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Information card for entry 1514130
Preview
| Coordinates | 1514130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | phenobarbital dioxane hemisolvate |
|---|---|
| Formula | C14 H16 N2 O4 |
| Calculated formula | C14 H16 N2 O4 |
| SMILES | O1CCOCC1.CCC1(C(=O)NC(=O)NC1=O)c1ccccc1 |
| Title of publication | New solvates of an old drug compound (phenobarbital): structure and stability. |
| Authors of publication | Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 12 |
| Pages of publication | 3267 - 3280 |
| a | 6.86417 ± 0.00015 Å |
| b | 11.9645 ± 0.0002 Å |
| c | 16.6842 ± 0.0004 Å |
| α | 90° |
| β | 98.071 ± 0.002° |
| γ | 90° |
| Cell volume | 1356.64 ± 0.05 Å3 |
| Cell temperature | 253 ± 2 K |
| Ambient diffraction temperature | 253 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0431 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204128 (current) | 2017-12-10 | cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240. |
1514130.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514130.cif |
| 108235 | 2014-03-29 | cif/ Adding structures of 1514127, 1514128, 1514129, 1514130, 1514131, 1514132 via cif-deposit CGI script. |
1514130.cif |
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Users of the data should acknowledge the original authors of the
structural data.