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Information card for entry 7055597
Preview
Coordinates | 7055597.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C55 H43 B F2 N2 O6 S2 |
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Calculated formula | C55 H43 B F2 N2 O6 S2 |
SMILES | [B]1(F)(F)[n]2c3c(c(c2=Cc2c(c4c(c(c(c5ccc(cc5)OC)s4)c4ccc(cc4)OC)n12)c1ccc(cc1)OC)c1ccc(cc1)OC)sc(c3c1ccc(cc1)OC)c1ccc(cc1)OC |
Title of publication | Synthesis, structure and properties of thiophene-fused BODIPYs and azaBODIPYs as near-infrared agents |
Authors of publication | Wang, Jun; Li, Jin; Chen, Na; Wu, Yayang; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 7 |
Pages of publication | 5966 |
a | 12.5342 ± 0.0013 Å |
b | 36.614 ± 0.004 Å |
c | 11.8932 ± 0.0013 Å |
α | 90° |
β | 114.485 ± 0.001° |
γ | 90° |
Cell volume | 4967.3 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1111 |
Residual factor for significantly intense reflections | 0.0664 |
Weighted residual factors for significantly intense reflections | 0.1978 |
Weighted residual factors for all reflections included in the refinement | 0.2195 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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