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Information card for entry 2231370
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| Coordinates | 2231370.cif |
|---|---|
| Structure factors | 2231370.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(Pyridin-2-ylamino)pyridinium thiocyanate acetonitrile monosolvate |
|---|---|
| Formula | C13 H13 N5 S |
| Calculated formula | C13 H13 N5 S |
| SMILES | [S-]C#N.N(c1ncccc1)c1[nH+]cccc1.N#CC |
| Title of publication | 2-(Pyridin-2-ylamino)pyridinium thiocyanate acetonitrile monosolvate |
| Authors of publication | Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1981 - o1982 |
| a | 7.545 ± 0.0003 Å |
| b | 7.879 ± 0.0003 Å |
| c | 11.99 ± 0.0004 Å |
| α | 76.849 ± 0.001° |
| β | 75.211 ± 0.001° |
| γ | 81.371 ± 0.001° |
| Cell volume | 667.88 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231370.cif 2231370.hkl |
| 181235 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13. |
2231370.cif 2231370.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231370.cif 2231370.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231370.cif 2231370.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231370.cif 2231370.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231370.cif 2231370.hkl |
| 27287 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231370 via cif-deposit CGI script. |
2231370.cif |
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Users of the data should acknowledge the original authors of the
structural data.