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Information card for entry 4067559
Preview
| Coordinates | 4067559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H31 O4 P |
|---|---|
| Calculated formula | C22 H31 O4 P |
| SMILES | CCOC(=O)c1c(C)c(C)c(C(=O)OCC)p1C1(C(=C(C(=C1C)C)C)C)C |
| Title of publication | Synthesis of 2,5-Difunctional Phosphaferrocenes |
| Authors of publication | Escobar, Aholibama; Mathey, François |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 4 |
| Pages of publication | 1053 |
| a | 9.098 ± 0.0003 Å |
| b | 10.0408 ± 0.0003 Å |
| c | 12.7079 ± 0.0004 Å |
| α | 110.535 ± 0.002° |
| β | 94.298 ± 0.002° |
| γ | 99.804 ± 0.002° |
| Cell volume | 1059.77 ± 0.06 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 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 | 0.0944 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4067559.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4067559.cif |
| 178566 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/75. |
4067559.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067559.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067559.cif |
| 34230 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067559 via cif-deposit CGI script. |
4067559.cif |
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Users of the data should acknowledge the original authors of the
structural data.