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Information card for entry 2022704
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| Coordinates | 2022704.cif |
|---|---|
| Structure factors | 2022704.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Imino-3,4,5,6-tetrahydropyridin-2-amine methanol monosolvate |
|---|---|
| Formula | C6 H13 N3 O |
| Calculated formula | C6 H13 N3 O |
| Title of publication | Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding. |
| Authors of publication | Aristov, Michael M.; Geng, Han; Harris, James W.; Berry, John F. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 133 - 141 |
| a | 9.4887 ± 0.0009 Å |
| b | 14.5341 ± 0.0011 Å |
| c | 12.2828 ± 0.001 Å |
| α | 90° |
| β | 111.32 ± 0.008° |
| γ | 90° |
| Cell volume | 1578 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283572 (current) | 2023-05-06 | cif/ Updating files of 2022700, 2022701, 2022702, 2022703, 2022704 Original log message: Adding full bibliography for 2022700--2022704.cif. |
2022704.cif 2022704.hkl |
| 281907 | 2023-03-16 | cif/ hkl/ Adding structures of 2022700, 2022701, 2022702, 2022703, 2022704 via cif-deposit CGI script. |
2022704.cif 2022704.hkl |
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Users of the data should acknowledge the original authors of the
structural data.