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Information card for entry 4511793
Preview
| Coordinates | 4511793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H6 N4 O2 S |
|---|---|
| Calculated formula | C12 H6 N4 O2 S |
| SMILES | S1(=O)(=O)N=C2c3ncccc3c3c(nccc3)C2=N1 |
| Title of publication | New Thiadiazole Dioxide Bridging Ligand with a Stable Radical Form for the Construction of Magnetic Coordination Chains |
| Authors of publication | Pinkowicz, Dawid; Li, Zhanyong; Pietrzyk, Piotr; Rams, Michał |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 4878 |
| a | 4.5099 ± 0.0007 Å |
| b | 14.472 ± 0.002 Å |
| c | 16.237 ± 0.003 Å |
| α | 90° |
| β | 92.832 ± 0.002° |
| γ | 90° |
| Cell volume | 1058.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0571 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
4511793.cif |
| 179664 | 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 4/51/17. |
4511793.cif |
| 124624 | 2014-10-06 | cif/ Updating files of 4511791, 4511792, 4511793, 4511794 Original log message: Adding full bibliography for 4511791--4511794.cif. |
4511793.cif |
| 122349 | 2014-08-22 | cif/ Adding structures of 4511791, 4511792, 4511793, 4511794 via cif-deposit CGI script. |
4511793.cif |
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Users of the data should acknowledge the original authors of the
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