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Information card for entry 1508828
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1508828.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H11 B F5 N O |
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Calculated formula | C18 H11 B F5 N O |
SMILES | F[B]1(F)OC(=Cc2[n]1c1ccccc1cc2)c1ccc(cc1)C(F)(F)F |
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 | 7.7839 ± 0.0005 Å |
b | 8.172 ± 0.0004 Å |
c | 12.735 ± 0.0007 Å |
α | 77.081 ± 0.004° |
β | 80.031 ± 0.005° |
γ | 76.88 ± 0.005° |
Cell volume | 762.54 ± 0.08 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0398 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0978 |
Weighted residual factors for all reflections included in the refinement | 0.1018 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
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/1508828.html
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Users of the data should acknowledge the original authors of the
structural data.