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Information card for entry 2242980
Preview
| Coordinates | 2242980.cif |
|---|---|
| Structure factors | 2242980.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl [({2-[2-(diethoxyphosphinoyl)ethanamido]ethyl}carbamoyl)methyl]phosphonate |
|---|---|
| Formula | C14 H30 N2 O8 P2 |
| Calculated formula | C14 H30 N2 O8 P2 |
| Title of publication | Crystal structures of two bis-carbamoylmethylphosphine oxide (CMPO) compounds |
| Authors of publication | VanderWeide, Andrew I.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 991 - 996 |
| a | 8.9401 ± 0.0001 Å |
| b | 15.0535 ± 0.0002 Å |
| c | 15.7314 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2117.13 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242980.cif 2242980.hkl |
| 216005 | 2019-06-15 | cif/ hkl/ Adding structures of 2242979, 2242980 via cif-deposit CGI script. |
2242980.cif 2242980.hkl |
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Users of the data should acknowledge the original authors of the
structural data.