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Information card for entry 7154333
Preview
Coordinates | 7154333.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H16 B F13 N2 |
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Calculated formula | C31 H16 B F13 N2 |
SMILES | C(c1ccc(c2cc(c3C(=c4c(cc(c5ccc(C(F)(F)F)cc5)[n]4[B](F)(F)n23)C)c2c(c(c(c(c2F)F)F)F)F)C)cc1)(F)(F)F |
Title of publication | Gold-catalyzed allene cycloisomerization for pyrrole synthesis: towards highly fluorinated BODIPY dyes. |
Authors of publication | Lempke, Linda; Fischer, Tobias; Bell, Jérémy; Kraus, Werner; Rurack, Knut; Krause, Norbert |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2015 |
Journal volume | 13 |
Journal issue | 12 |
Pages of publication | 3787 - 3791 |
a | 7.3337 ± 0.0012 Å |
b | 9.9719 ± 0.0016 Å |
c | 10.128 ± 0.0016 Å |
α | 93.269 ± 0.005° |
β | 99.21 ± 0.005° |
γ | 110.524 ± 0.004° |
Cell volume | 679.57 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0646 |
Residual factor for significantly intense reflections | 0.0637 |
Weighted residual factors for significantly intense reflections | 0.1738 |
Weighted residual factors for all reflections included in the refinement | 0.1747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7154333.html
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