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Information card for entry 4082957
Preview
| Coordinates | 4082957.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 P S |
|---|---|
| Calculated formula | C16 H19 P S |
| SMILES | CC(CC)P(c1ccccc1)(c1ccccc1)=S |
| Title of publication | Anionic Phospho-Fries Rearrangement at Ferrocene: One-Pot Approach to P,O-Substituted Ferrocenes |
| Authors of publication | Korb, Marcus; Schaarschmidt, Dieter; Lang, Heinrich |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 8 |
| Pages of publication | 2099 |
| a | 9.1715 ± 0.0007 Å |
| b | 11.9513 ± 0.0008 Å |
| c | 13.864 ± 0.001 Å |
| α | 86.089 ± 0.006° |
| β | 88.87 ± 0.006° |
| γ | 76.849 ± 0.006° |
| Cell volume | 1476.34 ± 0.19 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1004 |
| Residual factor for significantly intense reflections | 0.0907 |
| Weighted residual factors for significantly intense reflections | 0.2353 |
| Weighted residual factors for all reflections included in the refinement | 0.2484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4082957.cif |
| 178718 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/29. |
4082957.cif |
| 112799 | 2014-05-04 | cif/ Updating files of 4082955, 4082956, 4082957 Original log message: Adding full bibliography for 4082955--4082957.cif. |
4082957.cif |
| 109179 | 2014-04-09 | cif/ Adding structures of 4082955, 4082956, 4082957 via cif-deposit CGI script. |
4082957.cif |
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Users of the data should acknowledge the original authors of the
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