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Information card for entry 7155814
Preview
| Coordinates | 7155814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 B2 Br2 F4 N4 |
|---|---|
| Calculated formula | C30 H32 B2 Br2 F4 N4 |
| SMILES | Brc1n2c(C=c3[n](c(Cc4n5c(C=c6[n](c(Br)c(c6C)C)[B]5(F)F)c(c4CC)C)c4c3CCCC4)[B]2(F)F)c(c1C)C |
| Title of publication | BODIPY dyads from a,c-biladiene salts |
| Authors of publication | Savoldelli, Andrea; Paolesse, Roberto; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graca H |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.7744 ± 0.0004 Å |
| b | 12.7387 ± 0.0005 Å |
| c | 15.8017 ± 0.0007 Å |
| α | 89.557 ± 0.002° |
| β | 85.34 ± 0.002° |
| γ | 71.223 ± 0.002° |
| Cell volume | 1666.38 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 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 | 0.1039 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.2009 |
| Weighted residual factors for all reflections included in the refinement | 0.2157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199730 (current) | 2017-08-12 | cif/ Adding structures of 7155814 via cif-deposit CGI script. |
7155814.cif |
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Users of the data should acknowledge the original authors of the
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