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Information card for entry 2239583
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| Coordinates | 2239583.cif |
|---|---|
| Structure factors | 2239583.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1,1-Tris(dimethylamino)-2-[tris(dimethylamino)phosphoranylidene]diphosphinium tetraphenylborate tetrahydrofuran monosolvate |
|---|---|
| Formula | C40 H64 B N6 O P3 |
| Calculated formula | C40 H64 B N6 O P3 |
| SMILES | c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.P(=P(N(C)C)(N(C)C)N(C)C)[P+](N(C)C)(N(C)C)N(C)C.O1CCCC1 |
| Title of publication | 1,1,1-Tris(dimethylamino)-2-[tris(dimethylamino)phosphoranylidene]diphosphinium tetraphenylborate tetrahydrofuran monosolvate |
| Authors of publication | Ellis, Bobby D.; Morasset, Erica V.; Macdonald, Charles L. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o691 |
| a | 13.0859 ± 0.0017 Å |
| b | 11.8258 ± 0.0016 Å |
| c | 27.504 ± 0.004 Å |
| α | 90° |
| β | 98.93 ± 0.002° |
| γ | 90° |
| Cell volume | 4204.7 ± 1 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1241 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2239583.cif 2239583.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239583.cif 2239583.hkl |
| 181314 | 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 2/23/95. |
2239583.cif 2239583.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. |
2239583.cif 2239583.hkl |
| 114123 | 2014-05-22 | cif/ hkl/ Adding structures of 2239583 via cif-deposit CGI script. |
2239583.cif 2239583.hkl |
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Users of the data should acknowledge the original authors of the
structural data.