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Information card for entry 7216695
Preview
| Coordinates | 7216695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 B F2 N3 O |
|---|---|
| Calculated formula | C30 H26 B F2 N3 O |
| SMILES | c1cccc2c(c(ccc12)O)/C=N/c1ccc(cc1)C1=c2c(C)cc(C)[n]2[B](n2c(C)cc(C)c12)(F)F |
| Title of publication | Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads. |
| Authors of publication | Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 16290 - 16301 |
| a | 9.2908 ± 0.0007 Å |
| b | 10.8702 ± 0.0008 Å |
| c | 13.9066 ± 0.0012 Å |
| α | 102.09 ± 0.007° |
| β | 94.075 ± 0.007° |
| γ | 114.538 ± 0.007° |
| Cell volume | 1229.41 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216695.cif |
| 180497 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216695.cif |
| 121774 | 2014-08-08 | cif/ Updating files of 7216694, 7216695 Original log message: Adding full bibliography for 7216694--7216695.cif. |
7216695.cif |
| 117874 | 2014-06-18 | cif/ Adding structures of 7216694, 7216695 via cif-deposit CGI script. |
7216695.cif |
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Users of the data should acknowledge the original authors of the
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