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Information card for entry 7035991
Preview
| Coordinates | 7035991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H26 O2 P2 S2 |
|---|---|
| Calculated formula | C22 H26 O2 P2 S2 |
| SMILES | S=[P@]12C[C@@]3(OC[C@@H]([C@@]3(C2)C)[C@@H]1COP(=S)(c1ccccc1)c1ccccc1)C.S=[P@@]12[C@H]([C@@H]3[C@@]([C@@](OC3)(C1)C)(C2)C)COP(=S)(c1ccccc1)c1ccccc1 |
| Title of publication | P-chiral 1-phosphanorbornenes: from asymmetric phospha-Diels-Alder reactions towards ligand design and functionalisation. |
| Authors of publication | Möller, Tobias; Wonneberger, Peter; Sárosi, Menyhárt B; Coburger, Peter; Hey-Hawkins, Evamarie |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1904 - 1917 |
| a | 29.199 ± 0.001 Å |
| b | 9.1211 ± 0.0002 Å |
| c | 18.0309 ± 0.0005 Å |
| α | 90° |
| β | 112.228 ± 0.003° |
| γ | 90° |
| Cell volume | 4445.3 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7035991.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7035991.cif |
| 176066 | 2016-02-05 | cif/ Updating files of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 Original log message: Adding full bibliography for 7035986--7035994.cif. |
7035991.cif |
| 152648 | 2015-07-31 | cif/ Adding structures of 7035986, 7035987, 7035988, 7035989, 7035990, 7035991, 7035992, 7035993, 7035994 via cif-deposit CGI script. |
7035991.cif |
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Users of the data should acknowledge the original authors of the
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