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Information card for entry 7120836
Preview
| Coordinates | 7120836.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H43 N2 O3 P2 |
|---|---|
| Calculated formula | C33 H43 N2 O3 P2 |
| SMILES | P1C(OC(=O)P=1)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C.O1CCCC1 |
| Title of publication | Synthesis of P2C2O2 and P2CO via NHC-Mediated Coupling of the Phosphaethynolate Anion |
| Authors of publication | Gilliard, Robert J.; Suter, Riccardo; Schrader, Erik; Benkö, Zoltan; Rheingold, Arnold L.; Grützmacher, Hansjörg; Protasiewicz, John D. |
| Journal of publication | Chem. Commun. |
| Year of publication | 2017 |
| a | 9.6328 ± 0.0005 Å |
| b | 23.1916 ± 0.0009 Å |
| c | 15.9848 ± 0.0007 Å |
| α | 90° |
| β | 97.856 ± 0.003° |
| γ | 90° |
| Cell volume | 3537.5 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0788 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202388 (current) | 2017-10-28 | cif/ Adding structures of 7120835, 7120836 via cif-deposit CGI script. |
7120836.cif |
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Users of the data should acknowledge the original authors of the
structural data.