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Information card for entry 1550302
Preview
Coordinates | 1550302.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C6.96 H5.78 B0.15 N0.3 |
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Calculated formula | C6.96296 H5.77778 B0.148148 N0.296296 |
SMILES | [n]12[B](c3ccccc3c3c4n5c(ccc4)c4ccccc4c5c3c1c1ccccc1cc2)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C |
Title of publication | The Opposite and Amplifying Effect of B-N Coordination on Photophysical Properties of Regioisomers with an Unsymmetrical Backbone |
Authors of publication | Zeng, Chao; Yuan, Kang; Wang, Nan; Peng, Tai; Wu, Gang; Wang, Suning |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 13.873 ± 0.019 Å |
b | 16.28 ± 0.02 Å |
c | 17.74 ± 0.03 Å |
α | 86.66 ± 0.04° |
β | 80.14 ± 0.04° |
γ | 72.27 ± 0.04° |
Cell volume | 3760 ± 9 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2272 |
Residual factor for significantly intense reflections | 0.0807 |
Weighted residual factors for significantly intense reflections | 0.1706 |
Weighted residual factors for all reflections included in the refinement | 0.2107 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.853 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550302.html
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