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Information card for entry 1559093
Preview
Coordinates | 1559093.cif |
---|---|
Structure factors | 1559093.hkl |
Original IUCr paper | HTML |
Chemical name | (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile |
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Formula | C20 H14 N6 |
Calculated formula | C20 H14 N6 |
SMILES | N#CC(=C(N)/C(=C(c1cccnc1)/C=C(C)/c1cccnc1)C#N)C#N |
Title of publication | (3<i>Z</i>,5<i>E</i>)-2-Amino-4,6-bis(pyridin-3-yl)hepta-1,3,5-triene-1,1,3-tricarbonitrile |
Authors of publication | Cai, Changting; Lin, Bicheng; Wu, Wenxuan; Zhu, Qingwei |
Journal of publication | IUCrData |
Year of publication | 2020 |
Journal volume | 5 |
Journal issue | 9 |
Pages of publication | x201246 |
a | 8.4636 ± 0.0013 Å |
b | 9.8402 ± 0.0015 Å |
c | 22.701 ± 0.003 Å |
α | 90° |
β | 105.917 ± 0.005° |
γ | 90° |
Cell volume | 1818.1 ± 0.5 Å3 |
Cell temperature | 296.15 K |
Ambient diffraction temperature | 293 ± 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 | 0.0491 |
Residual factor for significantly intense reflections | 0.0419 |
Weighted residual factors for significantly intense reflections | 0.1083 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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256455 (current) | 2020-09-16 | cif/ hkl/ Adding structures of 1559093 via cif-deposit CGI script. |
1559093.cif 1559093.hkl |
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Users of the data should acknowledge the original authors of the
structural data.