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Information card for entry 4021897
Preview
| Coordinates | 4021897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (R)-3,3'-bis(diphenylphosphinoyl)-BINOL |
|---|---|
| Formula | C44 H32 O4 P2 |
| Calculated formula | C44 H32 O4 P2 |
| SMILES | Oc1c(c2ccccc2cc1P(=O)(c1ccccc1)c1ccccc1)c1c(O)c(P(=O)(c2ccccc2)c2ccccc2)cc2ccccc12 |
| Title of publication | 3,3'-Diphosphoryl-1,1'-bi-2-naphthol-Zn(II) Complexes as Conjugate Acid-Base Catalysts for Enantioselective Dialkylzinc Addition to Aldehydes |
| Authors of publication | Manabu Hatano; Takashi Miyamoto; Kazuaki Ishihara |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 6474 - 6484 |
| a | 10.709 ± 0.005 Å |
| b | 18.515 ± 0.005 Å |
| c | 53.426 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90.282 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 10593 ± 6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4021897.cif |
| 259535 | 2020-12-04 | cif/4: Fixing Z values and formulae |
4021897.cif |
| 178396 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/19. |
4021897.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021897.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021897.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4021897.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4021897.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021897.cif |
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Users of the data should acknowledge the original authors of the
structural data.