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Information card for entry 4507085
Preview
| Coordinates | 4507085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 N3 O3 S |
|---|---|
| Calculated formula | C23 H27 N3 O3 S |
| SMILES | S(=O)(=O)(c1cc(ccc1N)C)[O-].[n+]1(ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C |
| Title of publication | Engineering of Acentric Stilbazolium Salts with Large Second-Order Optical Nonlinearity and Enhanced Environmental Stability |
| Authors of publication | Sun, Zhihua; Liu, Xitao; Wang, Xinqiang; Li, Lina; Shi, Xiaojun; Li, Shigeng; Ji, Chengmin; Luo, Junhua; Hong, Maochun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 6181 |
| a | 7.2651 ± 0.0006 Å |
| b | 8.983 ± 0.002 Å |
| c | 10.109 ± 0.0015 Å |
| α | 97.82 ± 0.08° |
| β | 110.42 ± 0.05° |
| γ | 112.3 ± 0.06° |
| Cell volume | 543.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.174 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507085.cif |
| 179606 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/70. |
4507085.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507085.cif |
| 71962 | 2013-01-21 | cif/ Adding structures of 4507085, 4507086, 4507087, 4507088 via cif-deposit CGI script. |
4507085.cif |
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Users of the data should acknowledge the original authors of the
structural data.