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Information card for entry 1555000
Preview
| Coordinates | 1555000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H44 B2 F4 N4 O6 |
|---|---|
| Calculated formula | C38 H44 B2 F4 N4 O6 |
| SMILES | [B]1(F)(F)n2c(c(cc2/C=C/c2ccc(cc2)OCCOCCOC)C)C=[N]2[B](n3c(C=[N]12)c(cc3/C=C/c1ccc(OCCOCCOC)cc1)C)(F)F |
| Title of publication | Synthesis of Highly Functionalized BOPHY Chromophores Displaying Large Stokes Shifts. |
| Authors of publication | Huaulmé, Quentin; Mirloup, Antoine; Retailleau, Pascal; Ziessel, Raymond |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2246 - 2249 |
| a | 9.7881 ± 0.0002 Å |
| b | 13.2333 ± 0.0004 Å |
| c | 16.5195 ± 0.0011 Å |
| α | 67.596 ± 0.005° |
| β | 77.669 ± 0.006° |
| γ | 72.069 ± 0.005° |
| Cell volume | 1870.86 ± 0.16 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.0875 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555000.cif |
| 238265 | 2019-11-24 | cif/ Adding structures of 1555000 via cif-deposit CGI script. |
1555000.cif |
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Users of the data should acknowledge the original authors of the
structural data.