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Information card for entry 2237950
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| Coordinates | 2237950.cif |
|---|---|
| Structure factors | 2237950.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Allyl-2-aminopyridin-1-ium bromide |
|---|---|
| Formula | C8 H11 Br N2 |
| Calculated formula | C8 H11 Br N2 |
| SMILES | [Br-].c1(cccc[n+]1CC=C)N |
| Title of publication | 1-Allyl-2-aminopyridin-1-ium bromide |
| Authors of publication | Seethalakshmi, T.; Venkatesan, P.; Nallu, M.; Lynch, Daniel E.; Thamotharan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o884 |
| a | 7.8205 ± 0.0002 Å |
| b | 13.356 ± 0.0003 Å |
| c | 8.5621 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 894.32 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0241 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections included in the refinement | 0.0529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237950.cif 2237950.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. |
2237950.cif 2237950.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. |
2237950.cif 2237950.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237950.cif 2237950.hkl |
| 86638 | 2013-07-11 | cif/ Adding structures of 2237950 via cif-deposit CGI script. |
2237950.cif |
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Users of the data should acknowledge the original authors of the
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