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Information card for entry 4029336
Preview
| Coordinates | 4029336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H19 N3 O3 S |
|---|---|
| Calculated formula | C23 H19 N3 O3 S |
| SMILES | [S-]c1n(c2ccccc2)c([n+](C)c1c1ccc(N(=O)=O)cc1)c1ccc(OC)cc1 |
| Title of publication | Stepwise Formation of 1,3-Diazolium-4-thiolates by Münchnone Cycloadditions: Promising Candidates for Nonlinear Optics. |
| Authors of publication | Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.; Porro, Rocío |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 9 |
| Pages of publication | 4201 - 4205 |
| a | 5.817 ± 0.0002 Å |
| b | 34.7466 ± 0.001 Å |
| c | 9.9049 ± 0.0003 Å |
| α | 90° |
| β | 101.37 ± 0.001° |
| γ | 90° |
| Cell volume | 1962.7 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0602 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4029336.cif |
| 178472 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93. |
4029336.cif |
| 112779 | 2014-05-04 | cif/ Updating files of 4029336, 4029337 Original log message: Adding full bibliography for 4029336--4029337.cif. |
4029336.cif |
| 111389 | 2014-04-22 | cif/ Adding structures of 4029336 via cif-deposit CGI script. |
4029336.cif |
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Users of the data should acknowledge the original authors of the
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