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Information card for entry 2022701
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| Coordinates | 2022701.cif |
|---|---|
| Structure factors | 2022701.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Imino-3,4-dihydro-2<i>H</i>-pyrrol-5-amine |
|---|---|
| Formula | C4 H7 N3 |
| Calculated formula | C4 H7 N3 |
| 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 | 5.9577 ± 0.0004 Å |
| b | 6.7494 ± 0.0005 Å |
| c | 6.8249 ± 0.0005 Å |
| α | 101.641 ± 0.004° |
| β | 104.225 ± 0.006° |
| γ | 111.425 ± 0.004° |
| Cell volume | 234.36 ± 0.03 Å3 |
| Cell temperature | 100.02 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2022701.cif 2022701.hkl |
| 281907 | 2023-03-16 | cif/ hkl/ Adding structures of 2022700, 2022701, 2022702, 2022703, 2022704 via cif-deposit CGI script. |
2022701.cif 2022701.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.