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Information card for entry 2104967
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| Coordinates | 2104967.cif |
|---|---|
| Structure factors | 2104967.hkl |
| Original IUCr paper | HTML |
| Formula | C15 H24 N3 O3 P |
|---|---|
| Calculated formula | C15 H24 N3 O3 P |
| SMILES | P(=O)(Nc1ccc(cc1)C)(N1CCOCC1)N1CCOCC1 |
| Title of publication | Solid-state and gas-phase structures of two conformers of <i>N</i>-(4-methylphenyl)-<i>N</i>',<i>N</i>''-bis(morpholinyl) phosphoric triamide; insights from X-ray crystallography and DFT calculations |
| Authors of publication | Gholivand, Khodayar; Mahzouni, Hamid Reza |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | 238 - 243 |
| a | 9.517 ± 0.003 Å |
| b | 10.723 ± 0.003 Å |
| c | 32.993 ± 0.008 Å |
| α | 90° |
| β | 96.029 ± 0.006° |
| γ | 90° |
| Cell volume | 3348.3 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.1087 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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