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Information card for entry 7055536
Preview
| Coordinates | 7055536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H20 B Cl2 N3 O2 |
|---|---|
| Calculated formula | C29 H20 B Cl2 N3 O2 |
| SMILES | [B]1(c2ccccc2)(c2ccccc2)N2C(=O)c3ccccc3C2=NC2c3ccccc3C(=O)[N]1=2.C(Cl)Cl |
| Title of publication | Boron templated synthesis of a BODIPY analogue from a phthalocyanine precursor |
| Authors of publication | Crandall, Laura A.; Rhoda, Hannah M.; Nemykin, Victor N.; Ziegler, Christopher J. |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 5675 |
| a | 8.7931 ± 0.0011 Å |
| b | 10.5963 ± 0.0013 Å |
| c | 13.5308 ± 0.0018 Å |
| α | 78.771 ± 0.005° |
| β | 86.503 ± 0.006° |
| γ | 84.592 ± 0.006° |
| Cell volume | 1229.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055536.cif |
| 185564 | 2016-08-07 | cif/ Updating files of 7055534, 7055535, 7055536 Original log message: Adding full bibliography for 7055534--7055536.cif. |
7055536.cif |
| 182584 | 2016-05-05 | cif/ Adding structures of 7055534, 7055535, 7055536 via cif-deposit CGI script. |
7055536.cif |
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Users of the data should acknowledge the original authors of the
structural data.