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Information card for entry 2243980
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| Coordinates | 2243980.cif |
|---|---|
| Structure factors | 2243980.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/2) |
|---|---|
| Formula | C15 H24 N7 P |
| Calculated formula | C15 H24 N7 P |
| 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 | 6.5807 ± 0.0002 Å |
| b | 12.3447 ± 0.0004 Å |
| c | 10.7719 ± 0.0004 Å |
| α | 90° |
| β | 104.555 ± 0.002° |
| γ | 90° |
| Cell volume | 846.99 ± 0.05 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271900 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243979, 2243980 via cif-deposit CGI script. |
2243980.cif 2243980.hkl |
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