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Information card for entry 7217136
Preview
Coordinates | 7217136.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-Hydroxy-2-isopropyl-1,1-dimethyl-1,2-dihydrobenzo[cd]indol-1-ium tetrafluoroborate, 8-H.BF4 |
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Formula | C16 H20 B F4 N O |
Calculated formula | C16 H20 B F4 N O |
SMILES | [B](F)(F)(F)[F-].OC1([N+](c2cccc3cccc1c23)(C)C)C(C)C |
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 | 6.2039 ± 0.0002 Å |
b | 10.6675 ± 0.0003 Å |
c | 23.5777 ± 0.0008 Å |
α | 90° |
β | 97.541 ± 0.003° |
γ | 90° |
Cell volume | 1546.88 ± 0.09 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0777 |
Residual factor for significantly intense reflections | 0.0582 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1424 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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