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Information card for entry 4077469
Preview
| Coordinates | 4077469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H33 O3 P |
|---|---|
| Calculated formula | C27 H33 O3 P |
| SMILES | P(c1cc(c(c(c1)C)OC)C)(c1cc(c(c(c1)C)OC)C)c1cc(c(c(c1)C)OC)C |
| Title of publication | Synthesis and Properties of Phenyl Phosphines with Meta-Positioned Methyl Groups and the X-ray Structure of Tris(3,5-dimethyl-4-methoxyphenyl)phosphine |
| Authors of publication | Romain, Jeff K.; Ribblett, Jason W.; Byrn, Robert W.; Snyder, Richard D.; Storhoff, Bruce N.; Huffman, John C. |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2047 |
| a | 12.32 ± 0.003 Å |
| b | 37.838 ± 0.01 Å |
| c | 10.216 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4762 ± 2 Å3 |
| Cell temperature | 97 K |
| Ambient diffraction temperature | 97 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections included in the refinement | 0.0413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.4652 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4077469.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. |
4077469.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4077469.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077469.cif |
| 54585 | 2012-04-28 | cif/ Adding structures of 4077469 via cif-deposit CGI script. |
4077469.cif |
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Users of the data should acknowledge the original authors of the
structural data.