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Information card for entry 4029463
Preview
| Coordinates | 4029463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 Cl2 O P |
|---|---|
| Calculated formula | C22 H27 Cl2 O P |
| SMILES | P(=O)(Cl)(Cl)C12C[C@H]3[C@H]4C5(C1)CC1[C@H]6[C@@H]7C8([C@@H]4[C@@H]1CC(C6)C8)CC3[C@@H]([C@H]57)C2 |
| Title of publication | Selective preparation of diamondoid phosphonates. |
| Authors of publication | Fokin, Andrey A.; Yurchenko, Raisa I.; Tkachenko, Boryslav A.; Fokina, Natalie A.; Gunawan, Maria A.; Poinsot, Didier; Dahl, Jeremy E. P.; Carlson, Robert M. K.; Serafin, Michael; Cattey, Hélène; Hierso, Jean-Cyrille; Schreiner, Peter R. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 11 |
| Pages of publication | 5369 - 5373 |
| a | 13.7657 ± 0.001 Å |
| b | 6.5028 ± 0.0006 Å |
| c | 20.58 ± 0.0014 Å |
| α | 90° |
| β | 91.615 ± 0.008° |
| γ | 90° |
| Cell volume | 1841.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.676 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029463.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029463.cif |
| 119204 | 2014-07-05 | cif/ Updating files of 4029461, 4029462, 4029463 Original log message: Adding full bibliography for 4029461--4029463.cif. |
4029463.cif |
| 114103 | 2014-05-22 | cif/ Adding structures of 4029463 via cif-deposit CGI script. |
4029463.cif |
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