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Information card for entry 7206731
Preview
| Coordinates | 7206731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H22 N5 O4 S2 |
|---|---|
| Calculated formula | C19 H22 N5 O4 S2 |
| Title of publication | Packing incentives and a reliable N–H⋯N–pyridine synthon in co-crystallization of bipyridines with two agrochemical actives |
| Authors of publication | Nauha, Elisa; Kolehmainen, Erkki; Nissinen, Maija |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6531 |
| a | 8.386 ± 0.0007 Å |
| b | 17.295 ± 0.0012 Å |
| c | 15.4566 ± 0.0011 Å |
| α | 90° |
| β | 98.935 ± 0.003° |
| γ | 90° |
| Cell volume | 2214.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1077 |
| Residual factor for significantly intense reflections | 0.0713 |
| Weighted residual factors for significantly intense reflections | 0.1812 |
| Weighted residual factors for all reflections included in the refinement | 0.2117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7206731.cif |
| 180398 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/67. |
7206731.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206731.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206731.cif |
| 29995 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206730, 7206731, 7206732, 7206733, 7206734 via cif-deposit CGI script. |
7206731.cif |
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Users of the data should acknowledge the original authors of the
structural data.