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Information card for entry 7120654
Preview
| Coordinates | 7120654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H28 B Cl3 F2 N8 O5 |
|---|---|
| Calculated formula | C42 H28 B Cl3 F2 N8 O5 |
| SMILES | [B]1(F)(F)[n]2c(c(cc2c2ccc(cc2)OC)c2ccccc2)=Nc2c(cc(c3ccc(cc3)Oc3nnc(nn3)Oc3ccc(cc3)N(=O)=O)n12)c1ccccc1.C(Cl)(Cl)Cl |
| Title of publication | Fluorogenic NIR-Probes Based on 1,2,4,5-Tetrazine Substituted BF2-Azadipyrromethenes |
| Authors of publication | Wu, Dan; O'Shea, Donal |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 8.3123 ± 0.0004 Å |
| b | 14.6491 ± 0.0007 Å |
| c | 16.8544 ± 0.0007 Å |
| α | 101.046 ± 0.0014° |
| β | 91.1618 ± 0.0014° |
| γ | 105.322 ± 0.0014° |
| Cell volume | 1937.24 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1115 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200865 (current) | 2017-09-14 | cif/ Adding structures of 7120654 via cif-deposit CGI script. |
7120654.cif |
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Users of the data should acknowledge the original authors of the
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