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Information card for entry 1542477
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| Coordinates | 1542477.cif |
|---|---|
| Structure factors | 1542477.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Methyl-2-[(6-methylpyridin-2-yl)amino]pyridinium chloride chloroform monosolvate |
|---|---|
| Formula | C13 H15 Cl4 N3 |
| Calculated formula | C13 H15 Cl4 N3 |
| SMILES | c1(nc(ccc1)C)Nc1[nH+]c(ccc1)C.[Cl-].C(Cl)(Cl)Cl |
| Title of publication | 6-Methyl-2-[(6-methylpyridin-2-yl)amino]pyridinium chloride chloroform monosolvate |
| Authors of publication | Klass, Michaela; Näther, Christian; Tuczek, Felix |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x152467 |
| a | 7.0474 ± 0.0003 Å |
| b | 9.7775 ± 0.0005 Å |
| c | 12.8695 ± 0.0006 Å |
| α | 71.744 ± 0.003° |
| β | 89.177 ± 0.004° |
| γ | 72.582 ± 0.004° |
| Cell volume | 800.44 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542477.cif 1542477.hkl |
| 177525 | 2016-03-04 | cif/ Updating files of 1542477 Original log message: Adding full bibliography for 1542477.cif. |
1542477.cif 1542477.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542477.cif 1542477.hkl |
| 176533 | 2016-02-17 | cif/ hkl/ Adding structures of 1542477 via cif-deposit CGI script. |
1542477.cif 1542477.hkl |
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Users of the data should acknowledge the original authors of the
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