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Information card for entry 4036749
Preview
Coordinates | 4036749.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H18 B F2 N3 |
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Calculated formula | C20 H18 B F2 N3 |
SMILES | [B]1(F)(F)[n]2c(cc(c2=Cc2c3ccccc3c(c3cccn3C)n12)C)C |
Title of publication | Red to Near-Infrared Isoindole BODIPY Fluorophores: Synthesis, Crystal Structures, and Spectroscopic and Electrochemical Properties. |
Authors of publication | Yu, Changjiang; Wu, Qinghua; Wang, Jun; Wei, Yun; Hao, Erhong; Jiao, Lijuan |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 9 |
Pages of publication | 3761 - 3770 |
a | 7.6921 ± 0.0008 Å |
b | 11.1753 ± 0.0019 Å |
c | 11.9129 ± 0.0012 Å |
α | 109.312 ± 0.001° |
β | 108.557 ± 0.001° |
γ | 100.366 ± 0.002° |
Cell volume | 868.39 ± 0.19 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 | 0.0587 |
Residual factor for significantly intense reflections | 0.0466 |
Weighted residual factors for significantly intense reflections | 0.1229 |
Weighted residual factors for all reflections included in the refinement | 0.1331 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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