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Information card for entry 4086980
Preview
Coordinates | 4086980.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H37 B F3 N7 O4 S |
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Calculated formula | C46 H37 B F3 N7 O4 S |
SMILES | S(=O)(=O)([O-])C(F)(F)F.[O](=CN(C)C)[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51.c1ccccc1.c1ccccc1.c1ccccc1 |
Title of publication | Synthesis, Characterization, and Reactivity Studies of Subphthalocyanine Boron Triflate |
Authors of publication | Wang, Zikuan; Fu, Xuefeng |
Journal of publication | Organometallics |
Year of publication | 2017 |
Journal volume | 36 |
Journal issue | 2 |
Pages of publication | 285 |
a | 14.656 ± 0.003 Å |
b | 9.9791 ± 0.0015 Å |
c | 15.223 ± 0.003 Å |
α | 90° |
β | 109.024 ± 0.002° |
γ | 90° |
Cell volume | 2104.8 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.049 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.1074 |
Weighted residual factors for all reflections included in the refinement | 0.11 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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