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Information card for entry 4002965
Preview
Coordinates | 4002965.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C78 H48 N4 |
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Calculated formula | C78 H48 N4 |
SMILES | N12c3c4C(c5cc(cc(C(c6cc(cc(C(c3cc(c4)c3c(cccc3)C#N)(c3ccccc3)c3ccccc3)c16)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1)c25)c1c(cccc1)C#N)(c1ccccc1)c1ccccc1 |
Title of publication | Delayed Blue Fluorescence via Upper-Triplet State Crossing from C‒C Bonded Donor‒Acceptor Charge Transfer Molecules with Azatriangulene Cores |
Authors of publication | Ward, Jonathan S.; Kukhta, Nadzeya A.; dos Santos, Paloma L.; Congrave, Daniel G.; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R. |
Journal of publication | Chemistry of Materials |
Year of publication | 2019 |
Journal volume | 31 |
Journal issue | 17 |
Pages of publication | 6684 |
a | 12.6152 ± 0.001 Å |
b | 13.4441 ± 0.0011 Å |
c | 17.6978 ± 0.0014 Å |
α | 103.975 ± 0.003° |
β | 108.229 ± 0.003° |
γ | 99.666 ± 0.003° |
Cell volume | 2668.3 ± 0.4 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0785 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.128 |
Weighted residual factors for all reflections included in the refinement | 0.1404 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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