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Information card for entry 4321387
Preview
| Coordinates | 4321387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H37 Cl6 N O3 P2 |
|---|---|
| Calculated formula | C39 H37 Cl6 N O3 P2 |
| SMILES | P(=O)([C@@H]1c2n(=O)c3c(cc2CCC1)CCC[C@@H]3P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.P(=O)([C@H]1c2n(=O)c3c(cc2CCC1)CCC[C@H]3P(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Synthesis, Characterization, and Coordination Chemistry of a New Geometrically Hindered Trifunctional Ligand, 4,5-Bis(diphenylphosphino)-sym-octahydroacridine N,P,P'-Trioxide |
| Authors of publication | Gan, Xin-Min; Parveen, Sahrah; Smith, Wayne L.; Duesler, Eileen N.; Paine, Robert T. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Journal issue | 20 |
| Pages of publication | 4591 - 4598 |
| a | 21.183 ± 0.003 Å |
| b | 11.645 ± 0.004 Å |
| c | 16.791 ± 0.006 Å |
| α | 90° |
| β | 104.86 ± 0.02° |
| γ | 90° |
| Cell volume | 4003 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1366 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4321387.cif |
| 209507 | 2018-08-09 | cif/4/32/13/ Updating bibliography in entries 4321387, 4321388, 4321389, 4321390. |
4321387.cif |
| 179316 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/13. |
4321387.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321387.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321387.cif |
| 18757 | 2011-05-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4321387 via cif-deposit CGI script. |
4321387.cif |
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