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Information card for entry 1508830
Preview
| Coordinates | 1508830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 B F2 N O |
|---|---|
| Calculated formula | C17 H12 B F2 N O |
| SMILES | F[B]1(F)OC(=Cc2[n]1c1ccccc1cc2)c1ccccc1 |
| 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 | 7.67122 ± 0.00013 Å |
| b | 11.9542 ± 0.0002 Å |
| c | 14.336 ± 0.0003 Å |
| α | 90° |
| β | 95.657 ± 0.007° |
| γ | 90° |
| Cell volume | 1308.26 ± 0.04 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508830.cif |
| 176729 | 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. |
1508830.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508830.cif |
| 73985 | 2013-02-21 | cif/ Adding structures of 1508830 via cif-deposit CGI script. |
1508830.cif |
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Users of the data should acknowledge the original authors of the
structural data.