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Information card for entry 7217133
Preview
Coordinates | 7217133.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-Dimethylamino-4-trifluoroacetylnaphthalene 13 |
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Formula | C14 H12 F3 N O |
Calculated formula | C14 H12 F3 N O |
SMILES | FC(F)(F)C(=O)c1ccc(N(C)C)c2ccccc12 |
Title of publication | O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N‒C bond or a hydrogen bond to the pi-electron density of a carbonyl group |
Authors of publication | Mercadal, Nerea; Day, Stephen P.; Jarmyn, Andrew; Pitak, Mateusz B.; Coles, Simon J.; Wilson, Claire; Rees, Gregory J.; Hanna, John V.; Wallis, John D. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 36 |
Pages of publication | 8363 |
a | 7.2319 ± 0.0013 Å |
b | 8.6574 ± 0.0013 Å |
c | 19.901 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1246 ± 0.3 Å3 |
Cell temperature | 294 ± 1 K |
Ambient diffraction temperature | 294 ± 1 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.092 |
Residual factor for significantly intense reflections | 0.0602 |
Weighted residual factors for significantly intense reflections | 0.114 |
Weighted residual factors for all reflections included in the refinement | 0.1298 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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