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Information card for entry 4511847
Preview
| Coordinates | 4511847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Trithiocyanuric acid+1,7-phenanthroline |
|---|---|
| Formula | C15 H11 N5 S3 |
| Calculated formula | C15 H11 N5 S3 |
| SMILES | S=C1NC(=S)NC(=S)N1.n1c2c3cccnc3ccc2ccc1 |
| Title of publication | Preparation of Multiple Cocrystals of Trithiocyanuric Acid with Some N-Donor Compounds |
| Authors of publication | Nagarajan, V.; Pedireddi, Venkateswara Rao |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4803 |
| a | 15.61 ± 0.001 Å |
| b | 13.199 ± 0.001 Å |
| c | 7.945 ± 0.001 Å |
| α | 90° |
| β | 102.78 ± 0.01° |
| γ | 90° |
| Cell volume | 1596.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.0939 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511847.cif |
| 179665 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511847.cif |
| 122852 | 2014-09-06 | cif/ Updating files of 4511844, 4511845, 4511846, 4511847, 4511848, 4511849 Original log message: Adding full bibliography for 4511844--4511849.cif. |
4511847.cif |
| 122436 | 2014-08-23 | cif/ Adding structures of 4511844, 4511845, 4511846, 4511847, 4511848, 4511849 via cif-deposit CGI script. |
4511847.cif |
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Users of the data should acknowledge the original authors of the
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