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Information card for entry 4029461
Preview
| Coordinates | 4029461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H19 Cl2 O P |
|---|---|
| Calculated formula | C14 H19 Cl2 O P |
| SMILES | [C@@H]12C3([C@@H]4[C@H]5C(CC(C1)C4)[C@@H]2CC(C3)C5)P(=O)(Cl)Cl |
| 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 | 6.547 ± 0.003 Å |
| b | 14.435 ± 0.007 Å |
| c | 7.735 ± 0.004 Å |
| α | 90° |
| β | 108.659 ± 0.018° |
| γ | 90° |
| Cell volume | 692.6 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
4029461.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. |
4029461.cif |
| 119204 | 2014-07-05 | cif/ Updating files of 4029461, 4029462, 4029463 Original log message: Adding full bibliography for 4029461--4029463.cif. |
4029461.cif |
| 114101 | 2014-05-22 | cif/ Adding structures of 4029461 via cif-deposit CGI script. |
4029461.cif |
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Users of the data should acknowledge the original authors of the
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