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Information card for entry 4119646
Preview
Coordinates | 4119646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H14 B F3 N2 |
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Calculated formula | C12 H14 B F3 N2 |
SMILES | F[B](F)(F)c1n(C)c2ccccc2c1C=[N+](C)C |
Title of publication | Electrophilic Aromatic Substitutions of Aryltrifluoroborates with Retention of the BF3- Group: Quantification of the Activating and Directing Effects of the Trifluoroborate Group |
Authors of publication | Guillaume Berionni; Varvara Morozova; Maximilian Heininger; Peter Mayer; Paul Knochel; Herbert Mayr |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2013 |
Journal volume | 135 |
Pages of publication | 6317 - 6324 |
a | 6.5675 ± 0.0002 Å |
b | 17.084 ± 0.0005 Å |
c | 21.3686 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2397.54 ± 0.13 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0546 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1039 |
Weighted residual factors for all reflections included in the refinement | 0.1125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4119646.html
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Users of the data should acknowledge the original authors of the
structural data.