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Information card for entry 1508826
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1508826.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H14 B F2 N O2 |
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Calculated formula | C18 H14 B F2 N O2 |
SMILES | F[B]1(F)OC(=Cc2[n]1c1ccccc1cc2)c1ccc(OC)cc1 |
Title of publication | Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study. |
Authors of publication | Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2013 |
Journal volume | 117 |
Journal issue | 1 |
Pages of publication | 252 - 256 |
a | 8.3324 ± 0.0001 Å |
b | 12.3542 ± 0.0002 Å |
c | 14.6062 ± 0.0002 Å |
α | 90° |
β | 103.868 ± 0.002° |
γ | 90° |
Cell volume | 1459.74 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.03 |
Residual factor for significantly intense reflections | 0.0292 |
Weighted residual factors for significantly intense reflections | 0.0806 |
Weighted residual factors for all reflections included in the refinement | 0.0821 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1508826.html
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Users of the data should acknowledge the original authors of the
structural data.