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Information card for entry 2021640
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| Coordinates | 2021640.cif |
|---|---|
| Structure factors | 2021640.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1-Azabicyclo[2.2.2]oct-3-ylidene)hydrazine monohydrate |
|---|---|
| Formula | C7 H15 N3 O |
| Calculated formula | C7 H15 N3 O |
| SMILES | C1CC2CCN1CC\2=N/N.O |
| Title of publication | Three new quinuclidine-based structures: second harmonic generation response for 1,2-bis(1-azoniabicyclo[2.2.2]octan-3-ylidene)hydrazine dichloride |
| Authors of publication | Qiao, Liang; Chen, Xiao-Gang; Gao, Ji-Xing; Ai, Yong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 11.2687 ± 0.0006 Å |
| b | 8.369 ± 0.0005 Å |
| c | 8.9974 ± 0.0005 Å |
| α | 90° |
| β | 95.724 ± 0.005° |
| γ | 90° |
| Cell volume | 844.29 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215392 (current) | 2019-05-22 | cif/ hkl/ Adding structures of 2021640, 2021641, 2021642 via cif-deposit CGI script. |
2021640.cif 2021640.hkl |
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Users of the data should acknowledge the original authors of the
structural data.