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Information card for entry 7218081
Preview
| Coordinates | 7218081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H18 B F N2 O |
|---|---|
| Calculated formula | C26 H18 B F N2 O |
| SMILES | [n]12[B](Oc3cccc(ccc1)c23)(c1c(nccc1)F)c1c(cccc1)c1ccccc1 |
| Title of publication | Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate. |
| Authors of publication | Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 41 |
| Pages of publication | 22762 - 22774 |
| a | 12.3765 ± 0.0007 Å |
| b | 14.9478 ± 0.0009 Å |
| c | 21.9246 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4056.1 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections | 0.1047 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9997 |
| 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. |
7218081.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7218081.cif |
| 124932 | 2014-10-06 | cif/ Updating files of 7218080, 7218081 Original log message: Adding full bibliography for 7218080--7218081.cif. |
7218081.cif |
| 123696 | 2014-09-11 | cif/ Adding structures of 7218081 via cif-deposit CGI script. |
7218081.cif |
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Users of the data should acknowledge the original authors of the
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