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Information card for entry 4031941
Preview
Coordinates | 4031941.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H15 N3 |
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Calculated formula | C19 H15 N3 |
SMILES | n1c(=Nc2ccc(cc2)C)c2cccc3cccc(c1N)c23 |
Title of publication | 1,3,5-Triazapentadienes by Nucleophilic Addition to 1,3- and 1,4-Dinitriles-Sterically Constrained Examples by Incorporation into Cyclic Peripheries: Synthesis, Aggregation, and Photophysical Properties. |
Authors of publication | Wrobel, Agnes Johanna; Lucchesi, Ralph; Wibbeling, Birgit; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Würthwein, Ernst-Ulrich |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 7 |
Pages of publication | 2849 - 2863 |
a | 5.3908 ± 0.0004 Å |
b | 12.7036 ± 0.0008 Å |
c | 21.4042 ± 0.0016 Å |
α | 90° |
β | 92.502 ± 0.003° |
γ | 90° |
Cell volume | 1464.42 ± 0.18 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0913 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1232 |
Weighted residual factors for all reflections included in the refinement | 0.1487 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4031941.html
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