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Information card for entry 2238459
Preview
| Coordinates | 2238459.cif |
|---|---|
| Structure factors | 2238459.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (Dimethylphosphoryl)methanaminium iodide–(dimethylphosphoryl)methanamine (1/1) |
|---|---|
| Formula | C6 H21 I N2 O2 P2 |
| Calculated formula | C6 H21 I N2 O2 P2 |
| SMILES | [I-].P(=O)(C)(C)C[NH3+].P(=O)(C)(C)CN |
| Title of publication | (Dimethylphosphoryl)methanaminium iodide–(dimethylphosphoryl)methanamine (1/1) |
| Authors of publication | Reiss, Guido J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1253 - o1254 |
| a | 17.7791 ± 0.0003 Å |
| b | 11.1766 ± 0.0002 Å |
| c | 6.91805 ± 0.00012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1374.68 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0176 |
| Residual factor for significantly intense reflections | 0.0163 |
| Weighted residual factors for significantly intense reflections | 0.0321 |
| Weighted residual factors for all reflections included in the refinement | 0.0325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238459.cif 2238459.hkl |
| 181306 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/84. |
2238459.cif 2238459.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238459.cif 2238459.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238459.cif 2238459.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238459.cif 2238459.hkl |
| 88326 | 2013-09-04 | cif/ Adding structures of 2238459 via cif-deposit CGI script. |
2238459.cif |
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