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Information card for entry 7213605
Preview
| Coordinates | 7213605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N3 O6 S2 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213605.cif |
| 180467 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36. |
7213605.cif |
| 105136 | 2014-03-11 | cif/ Adding structures of 7213605, 7213606 via cif-deposit CGI script. |
7213605.cif |
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Users of the data should acknowledge the original authors of the
structural data.