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Information card for entry 1502606
Preview
| Coordinates | 1502606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | H_BF2 |
|---|---|
| Formula | C13 H11 B F2 N2 O |
| Calculated formula | C13 H11 B F2 N2 O |
| SMILES | [n]12cc(ncc1C=C(O[B]2(F)F)c1ccccc1)C |
| Title of publication | Synthesis and fluorescence properties of novel pyrazine-boron complexes bearing a β-iminoketone ligand. |
| Authors of publication | Kubota, Yasuhiro; Hara, Hiroshi; Tanaka, Syunki; Funabiki, Kazumasa; Matsui, Masaki |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 24 |
| Pages of publication | 6544 - 6547 |
| a | 7.141 ± 0.004 Å |
| b | 7.661 ± 0.004 Å |
| c | 22.911 ± 0.011 Å |
| α | 99.035 ± 0.012° |
| β | 92.721 ± 0.015° |
| γ | 94.612 ± 0.013° |
| Cell volume | 1231.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.95 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1502606.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. |
1502606.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502606.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502606.cif |
| 35891 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502606 via cif-deposit CGI script. |
1502606.cif |
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Users of the data should acknowledge the original authors of the
structural data.