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Information card for entry 1540707
Preview
| Coordinates | 1540707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | hd_bam |
|---|---|
| Chemical name | hd_bam_0ma |
| Formula | C21 H16 F2 N4 O4 |
| Calculated formula | C21 H16 F2 N4 O4 |
| SMILES | c1(c(cc(cc1)N(=O)=O)N(=O)=O)N/N=C/C(c1ccc(cc1)c1ccc(cc1)C)(F)F |
| Title of publication | Catalytic activation of a single C‒F bond in trifluoromethyl arenes |
| Authors of publication | Dang, Hester; Whittaker, Aaron M.; Lalic, Gojko |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 505 |
| a | 24.4634 ± 0.0019 Å |
| b | 6.1982 ± 0.0004 Å |
| c | 25.443 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3857.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1047 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171583 (current) | 2015-12-18 | cif/ Adding structures of 1540707 via cif-deposit CGI script. |
1540707.cif |
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Users of the data should acknowledge the original authors of the
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