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Information card for entry 7038527
Preview
Coordinates | 7038527.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H18 B F2 N3 O |
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Calculated formula | C20 H18 B F2 N3 O |
SMILES | [n]12c(C(=C(O[B]2(F)F)c2ccccc2)c2ccccc2)cc(nc1)N(C)C |
Title of publication | New AIE-active pyrimidine-based boronfluoride complexes with high solid-state emission and reversible mechanochromism luminescence behavior. |
Authors of publication | Qi, Fen; Lin, Jianjian; Wang, Xiaoqing; Cui, Peng; Yan, Hui; Gong, Shuwen; Ma, Chunlin; Liu, Zhipeng; Huang, Wei |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 17 |
Pages of publication | 7278 - 7284 |
a | 10.2016 ± 0.0007 Å |
b | 17.9362 ± 0.0015 Å |
c | 10.3169 ± 0.0008 Å |
α | 90° |
β | 109.317 ± 0.002° |
γ | 90° |
Cell volume | 1781.5 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1171 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.0972 |
Weighted residual factors for all reflections included in the refinement | 0.1174 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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