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Information card for entry 2104967
Preview
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180908 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104967.cif 2104967.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104967.cif 2104967.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104967.cif 2104967.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104967.cif 2104967.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104967.cif 2104967.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2104967.cif 2104967.hkl |
| 22481 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2104967 via cif-deposit CGI script. |
2104967.cif |
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