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Information card for entry 4121820
Preview
Coordinates | 4121820.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H15 B F2 O4 |
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Calculated formula | C17 H15 B F2 O4 |
SMILES | O1C(=CC(=[O][B]1(F)F)c1ccccc1)c1cc(cc(OC)c1)OC |
Title of publication | Crystal Structures and Emission Properties of the BF2 Complex 1-Phenyl-3-(3,5-dimethoxyphenyl)-propane-1,3-dione: Multiple Chromisms, Aggregation- or Crystallization-Induced Emission, and the Self-Assembly Effect. |
Authors of publication | Galer, Petra; Korošec, Romana C; Vidmar, Maja; Sket, Boris |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 20 |
Pages of publication | 7383 - 7394 |
a | 8.0616 ± 0.0006 Å |
b | 10.096 ± 0.0009 Å |
c | 10.8105 ± 0.001 Å |
α | 112.019 ± 0.009° |
β | 99.514 ± 0.007° |
γ | 101.435 ± 0.007° |
Cell volume | 771.2 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1911 |
Residual factor for significantly intense reflections | 0.0768 |
Weighted residual factors for significantly intense reflections | 0.1482 |
Weighted residual factors for all reflections included in the refinement | 0.1982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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