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Information card for entry 4024122
Preview
| Coordinates | 4024122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H7 N3 S2 |
|---|---|
| Calculated formula | C15 H7 N3 S2 |
| SMILES | C1=CSC(S1)=C(C#N)C(=C(C#N)C#N)c1ccccc1 |
| Title of publication | Synthesis, Structure, and Optical Properties of 1,4-Dithiafulvene-Based Nonlinear Optic-phores |
| Authors of publication | Silvia Alías; Raquel Andreu; María Jesús Blesa; Santiago Franco; Javier Garín; Aurora Gragera; Jesús Orduna; Pilar Romero; Belén Villacampa; Magali Allain |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 6440 - 6446 |
| a | 10.332 ± 0.002 Å |
| b | 6.883 ± 0.001 Å |
| c | 10.983 ± 0.002 Å |
| α | 90° |
| β | 116.71 ± 0.02° |
| γ | 90° |
| Cell volume | 697.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.88 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024122.cif |
| 178420 | 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 4/02/41. |
4024122.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024122.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024122.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024122.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4024122.cif |
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Users of the data should acknowledge the original authors of the
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