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Information card for entry 1508825
Preview
Coordinates | 1508825.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H11 B Br F2 N O |
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Calculated formula | C17 H11 B Br F2 N O |
SMILES | Brc1ccc(C2=Cc3[n]([B](F)(F)O2)c2ccccc2cc3)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 | 8.2591 ± 0.0001 Å |
b | 12.7538 ± 0.0002 Å |
c | 14.1802 ± 0.0002 Å |
α | 90° |
β | 105.367 ± 0.002° |
γ | 90° |
Cell volume | 1440.27 ± 0.04 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0275 |
Residual factor for significantly intense reflections | 0.0256 |
Weighted residual factors for significantly intense reflections | 0.0693 |
Weighted residual factors for all reflections included in the refinement | 0.071 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508825.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508825.cif |
73980 | 2013-02-21 | cif/ Adding structures of 1508825 via cif-deposit CGI script. |
1508825.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.