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Information card for entry 1546045
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| Coordinates | 1546045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | coumarin |
|---|---|
| Chemical name | 2H-chromene-2-one |
| Formula | C9 H6 O2 |
| Calculated formula | C9 H6 O2 |
| SMILES | c1cc2c(cccc2)oc1=O |
| Title of publication | Powder diffraction and crystal structure prediction identify four new coumarin polymorphs |
| Authors of publication | Shtukenberg, Alexander G.; Zhu, Qiang; Carter, Damien J.; Vogt, Leslie; Hoja, Johannes; Schneider, Elia; Song, Hongxing; Pokroy, Boaz; Polishchuk, Iryna; Tkatchenko, Alexandre; Oganov, Artem R.; Rohl, Andrew L.; Tuckerman, Mark E.; Kahr, Bart |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| a | 17.06176 ± 0.00086 Å |
| b | 6.03613 ± 0.00038 Å |
| c | 13.9083 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1432.4 ± 0.2 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor R(I) for significantly intense reflections | 2.19 |
| Goodness-of-fit parameter for all reflections | 2.26 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54056 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196711 (current) | 2017-05-18 | cif/ Adding structures of 1546043, 1546044, 1546045, 1546046, 1546047, 1546048 via cif-deposit CGI script. |
1546045.cif |
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Users of the data should acknowledge the original authors of the
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