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Information card for entry 2231236
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| Coordinates | 2231236.cif |
|---|---|
| Structure factors | 2231236.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(Pyridin-2-yl)-3,3'-bi(1<i>H</i>-1,2,4-triazole) |
|---|---|
| Formula | C9 H7 N7 |
| Calculated formula | C9 H7 N7 |
| SMILES | n1c([nH]nc1c1nc[nH]n1)c1ncccc1 |
| Title of publication | 5-(Pyridin-2-yl)-3,3'-bi(1<i>H</i>-1,2,4-triazole) |
| Authors of publication | Xu, Zhouqing; Zhao, Xinping; Wang, Qiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2037 |
| a | 12.372 ± 0.003 Å |
| b | 7.5361 ± 0.0015 Å |
| c | 10.007 ± 0.002 Å |
| α | 90° |
| β | 93.67 ± 0.004° |
| γ | 90° |
| Cell volume | 931.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0931 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 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. |
2231236.cif 2231236.hkl |
| 181234 | 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 2/23/12. |
2231236.cif 2231236.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2231236.cif 2231236.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231236.cif 2231236.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. | 2231236.cif 2231236.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231236.cif 2231236.hkl |
| 27150 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231236 via cif-deposit CGI script. |
2231236.cif |
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Users of the data should acknowledge the original authors of the
structural data.