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Information card for entry 7213605
Preview
Coordinates | 7213605.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H23 N3 O6 S2 |
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Calculated formula | C20 H23 N3 O6 S2 |
SMILES | C[n+]1ccc(cc1)/C=C/c1ccc(N(C)C)s1.c1(cc(ccc1)N(=O)=O)S(=O)(=O)[O-].O |
Title of publication | Synthesis and crystal growth of thienyl-substituted pyridinium derivatives for second-order nonlinear optics |
Authors of publication | Dai, Yiqiang; Tan, Jifeng; Ye, Ning; Yang, Zhou |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 4 |
Pages of publication | 636 |
a | 7.5719 ± 0.0004 Å |
b | 7.8718 ± 0.0004 Å |
c | 9.8803 ± 0.0006 Å |
α | 104.448 ± 0.005° |
β | 108.242 ± 0.005° |
γ | 96.225 ± 0.004° |
Cell volume | 530.37 ± 0.06 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0285 |
Residual factor for significantly intense reflections | 0.0274 |
Weighted residual factors for significantly intense reflections | 0.0678 |
Weighted residual factors for all reflections included in the refinement | 0.0687 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7213605.html
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Users of the data should acknowledge the original authors of the
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