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Information card for entry 7157380
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| Coordinates | 7157380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 8-(4-N-Propargylamino-3-nitrophenyl)-bordipyrromethane |
|---|---|
| Formula | C18 H13 B F2 N4 O2 |
| Calculated formula | C18 H13 B F2 N4 O2 |
| SMILES | F[B]1(F)n2cccc2=C(c2n1ccc2)c1ccc(NCC#C)c(N(=O)=O)c1 |
| Title of publication | Exploring the relationship between structure and activity in BODIPYs designed for antimicrobial phototherapy. |
| Authors of publication | Hohlfeld, Benjamin F.; Gitter, Burkhard; Flanagan, Keith J.; Kingsbury, Christopher J.; Kulak, Nora; Senge, Mathias O.; Wiehe, Arno |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 2416 - 2431 |
| a | 7.6304 ± 0.0002 Å |
| b | 9.5936 ± 0.0002 Å |
| c | 11.6142 ± 0.0003 Å |
| α | 110.557 ± 0.001° |
| β | 92.1349 ± 0.0011° |
| γ | 98.3717 ± 0.001° |
| Cell volume | 783.98 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.01 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0824 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157380.cif |
| 250366 | 2020-04-05 | cif/ Updating files of 7157379, 7157380 Original log message: Adding full bibliography for 7157379--7157380.cif. |
7157380.cif |
| 249175 | 2020-03-07 | cif/ Adding structures of 7157379, 7157380 via cif-deposit CGI script. |
7157380.cif |
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Users of the data should acknowledge the original authors of the
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