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Information card for entry 1546047
Preview
Coordinates | 1546047.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | coumarin |
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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 | 4.86771 ± 0.00038 Å |
b | 6.88178 ± 0.00058 Å |
c | 20.8508 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 698.47 ± 0.09 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 | 4.31 |
Goodness-of-fit parameter for all reflections | 1.765 |
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 |
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196711 (current) | 2017-05-18 | cif/ Adding structures of 1546043, 1546044, 1546045, 1546046, 1546047, 1546048 via cif-deposit CGI script. |
1546047.cif |
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Users of the data should acknowledge the original authors of the
structural data.