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Information card for entry 7023994
Preview
| Coordinates | 7023994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 B F2 N2 O2 |
|---|---|
| Calculated formula | C21 H21 B F2 N2 O2 |
| SMILES | [B]1([n]2c(cc(c2=C(c2ccc(C(=O)OC)cc2)c2n1c(cc2C)C)C)C)(F)F |
| Title of publication | Discovery of polymorphism-dependent emission for crystalline boron-dipyrromethene dye. |
| Authors of publication | Luo, Geng-Geng; Xia, Jiu-Xu; Fang, Kai; Zhao, Qing-Hua; Wu, Ji-Huai; Dai, Jing-Cao |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 46 |
| Pages of publication | 16268 - 16271 |
| a | 7.9124 ± 0.0013 Å |
| b | 14.511 ± 0.002 Å |
| c | 17.33 ± 0.003 Å |
| α | 86.939 ± 0.003° |
| β | 77.665 ± 0.003° |
| γ | 75.267 ± 0.003° |
| Cell volume | 1879.9 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0697 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1884 |
| Weighted residual factors for all reflections included in the refinement | 0.1934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7023994.cif |
| 179944 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/39. |
7023994.cif |
| 118240 | 2014-06-27 | cif/7 Fixing a few Z/formula values |
7023994.cif |
| 91619 | 2013-12-13 | cif/ Adding structures of 7023993, 7023994, 7023995 via cif-deposit CGI script. |
7023994.cif |
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Users of the data should acknowledge the original authors of the
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