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Information card for entry 7112952
Preview
| Coordinates | 7112952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H43 B Cl2 F2 N6 O4 |
|---|---|
| Calculated formula | C36 H43 B Cl2 F2 N6 O4 |
| Title of publication | First bodipy-DOTA derivatives as probes for bimodal imaging. |
| Authors of publication | Bernhard, Claire; Goze, Christine; Rousselin, Yoann; Denat, Franck |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 43 |
| Pages of publication | 8267 - 8269 |
| a | 9.5109 ± 0.0004 Å |
| b | 12.5631 ± 0.0006 Å |
| c | 16.3648 ± 0.0008 Å |
| α | 101.572 ± 0.002° |
| β | 103.112 ± 0.003° |
| γ | 99.345 ± 0.003° |
| Cell volume | 1820.86 ± 0.15 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 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 | 0.1499 |
| Residual factor for significantly intense reflections | 0.0979 |
| Weighted residual factors for significantly intense reflections | 0.1917 |
| Weighted residual factors for all reflections included in the refinement | 0.2229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112952.cif |
| 180243 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29. |
7112952.cif |
| 112179 | 2014-04-30 | cif/ Adding structures of 7112952 via cif-deposit CGI script. |
7112952.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.