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Information card for entry 2229973
Preview
| Coordinates | 2229973.cif |
|---|---|
| Structure factors | 2229973.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-κ<i>P</i>)copper(I)–triphenylphosphane–methanol (1/1/1) |
|---|---|
| Formula | C61 H54 Cu O4 P3 |
| Calculated formula | C61 H54 Cu O4 P3 |
| SMILES | [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)Oc2c(C)occc2=[O]1.P(c1ccccc1)(c1ccccc1)c1ccccc1.OC |
| Title of publication | (2-Methyl-4-oxo-4<i>H</i>-pyran-3-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)bis(triphenylphosphane-κ<i>P</i>)copper(I)–triphenylphosphane–methanol (1/1/1) |
| Authors of publication | Muller, Fabian M. A.; Muller, Theunis J.; Steyl, Gideon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m581 - m582 |
| a | 20.5253 ± 0.0007 Å |
| b | 13.5716 ± 0.0004 Å |
| c | 20.3129 ± 0.0007 Å |
| α | 90° |
| β | 119.205 ± 0.001° |
| γ | 90° |
| Cell volume | 4939.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229973.cif 2229973.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229973.cif 2229973.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2229973.cif 2229973.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229973.cif 2229973.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229973.cif 2229973.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229973.cif 2229973.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229973.cif 2229973.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229973.cif 2229973.hkl |
| 20032 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229973 via cif-deposit CGI script. |
2229973.cif |
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