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Information card for entry 7157872
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Coordinates | 7157872.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-(benzylamino)-4-methyl-5-((2,2,2-trifluoroethyl)thio)nicotinonitrile |
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Formula | C16 H14 F3 N3 S |
Calculated formula | C16 H14 F3 N3 S |
Title of publication | Synthesis of multi-substituted pyridines from ylidenemalononitriles and their emission properties. |
Authors of publication | de Souza, Juliana M.; Abdiaj, Irini; Chen, Jiaqi; Hanson, Kenneth; de Oliveira, Kleber T.; McQuade, D. Tyler |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 9 |
Pages of publication | 1991 - 1999 |
a | 5.3363 ± 0.0001 Å |
b | 11.5026 ± 0.0002 Å |
c | 25.9164 ± 0.0005 Å |
α | 94.122 ± 0.002° |
β | 94.41 ± 0.002° |
γ | 102.197 ± 0.002° |
Cell volume | 1543.92 ± 0.05 Å3 |
Cell temperature | 99.96 ± 0.12 K |
Ambient diffraction temperature | 99.96 ± 0.12 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0621 |
Residual factor for significantly intense reflections | 0.0605 |
Weighted residual factors for significantly intense reflections | 0.166 |
Weighted residual factors for all reflections included in the refinement | 0.1684 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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