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Information card for entry 2238205
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| Coordinates | 2238205.cif |
|---|---|
| Structure factors | 2238205.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-1,2,4-triazolo[4,3-<i>a</i>]pyridin-2-ium tetrafluoroborate |
|---|---|
| Formula | C7 H8 B F4 N3 |
| Calculated formula | C7 H8 B F4 N3 |
| SMILES | [B](F)(F)(F)[F-].n12c[n+](nc1cccc2)C |
| Title of publication | 2-Methyl-1,2,4-triazolo[4,3-<i>a</i>]pyridin-2-ium tetrafluoroborate |
| Authors of publication | Wei, Siping; Wang, Li; Wang, Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1051 |
| a | 7.1508 ± 0.001 Å |
| b | 12.307 ± 0.0018 Å |
| c | 21.431 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1886 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0772 |
| Weighted residual factors for significantly intense reflections | 0.2331 |
| Weighted residual factors for all reflections included in the refinement | 0.2449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 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 2/23/82. |
2238205.cif 2238205.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. |
2238205.cif 2238205.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238205.cif 2238205.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238205.cif 2238205.hkl |
| 87452 | 2013-08-27 | cif/ Adding structures of 2238205 via cif-deposit CGI script. |
2238205.cif |
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Users of the data should acknowledge the original authors of the
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