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Information card for entry 4510213
Preview
| Coordinates | 4510213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N3 S |
|---|---|
| Calculated formula | C13 H15 N3 S |
| SMILES | S(/C(=C\c1nnn(c2ccccc2)c1)CC)C |
| Title of publication | Systematic Investigations on 1,2,3-Triazole-Based Compounds Capable of Second Harmonic Generation |
| Authors of publication | Lumpi, Daniel; Glöcklhofer, Florian; Holzer, Brigitte; Stöger, Berthold; Hametner, Christian; Reider, Georg A.; Fröhlich, Johannes |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 3 |
| Pages of publication | 1018 |
| a | 10.0699 ± 0.0006 Å |
| b | 10.4586 ± 0.0006 Å |
| c | 12.3674 ± 0.0007 Å |
| α | 90° |
| β | 98.777 ± 0.002° |
| γ | 90° |
| Cell volume | 1287.25 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0468 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for significantly intense reflections | 2.54 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.3 |
| 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 |
|---|---|---|---|
| 288070 (current) | 2023-12-06 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names. |
4510213.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4510213.cif |
| 106440 | 2014-03-15 | cif/ Adding structures of 4510213 via cif-deposit CGI script. |
4510213.cif |
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Users of the data should acknowledge the original authors of the
structural data.