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Information card for entry 2243979
Preview
| Coordinates | 2243979.cif |
|---|---|
| Structure factors | 2243979.hkl |
| Original IUCr paper | HTML |
| Chemical name | Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/1) |
|---|---|
| Formula | C9 H12 N5 P |
| Calculated formula | C9 H12 N5 P |
| SMILES | C(#N)P(C#N)C#N.C1N2CCN(C1)CC2 |
| Title of publication | The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane |
| Authors of publication | Purdy, Andrew P.; Butcher, Ray J.; Klug, Christopher A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1190 - 1196 |
| a | 6.0092 ± 0.0002 Å |
| b | 13.6227 ± 0.0005 Å |
| c | 13.4716 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1102.81 ± 0.07 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271900 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243979, 2243980 via cif-deposit CGI script. |
2243979.cif 2243979.hkl |
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Users of the data should acknowledge the original authors of the
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