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Information card for entry 4021739
Preview
| Coordinates | 4021739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,5-Diethylcarboxy-2,7-bis(1,1-dimethylethyl)- 9,9-dimethyl-xanthene |
|---|---|
| Formula | C27 H34 O5 |
| Calculated formula | C27 H34 O5 |
| SMILES | c12c(cc(cc1C(c1cc(cc(c1O2)CC(=O)O)C(C)(C)C)(C)C)C(C)(C)C)CC(=O)O |
| Title of publication | Xanthene-Based Ligand with Two Adjacent β-Diiminato Binding Sites |
| Authors of publication | Maurice Frederic Pilz; Christian Limberg; Burkhard Ziemer |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 4559 - 4564 |
| a | 10.571 ± 0.003 Å |
| b | 10.934 ± 0.003 Å |
| c | 12.616 ± 0.004 Å |
| α | 71.74 ± 0.03° |
| β | 75.85 ± 0.04° |
| γ | 66.9 ± 0.03° |
| Cell volume | 1261.3 ± 0.7 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.2116 |
| Weighted residual factors for all reflections included in the refinement | 0.2486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71073 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. |
4021739.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. |
4021739.cif |
| 178395 | 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 4/02/17. |
4021739.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4021739.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4021739.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4021739.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. |
4021739.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4021739.cif |
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Users of the data should acknowledge the original authors of the
structural data.