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Information card for entry 7204608
Preview
| Coordinates | 7204608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H38 O6 |
|---|---|
| Calculated formula | C36 H38 O6 |
| SMILES | [C@H]1([C@@H](C(c2ccccc2)(c2ccccc2)O)OC(C)(C)O1)C(c1ccccc1)(c1ccccc1)O.C(=C(C)\O)\C(=O)C |
| Title of publication | Easy isolation of the enol form of acetylacetone as an inclusion complex with host compounds |
| Authors of publication | Urbanczyk-Lipkowska, Zofia; Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio |
| Journal of publication | CrystEngComm |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 22 |
| Pages of publication | 114 - 116 |
| a | 9.8539 ± 0.0001 Å |
| b | 9.2288 ± 0.0001 Å |
| c | 33.0868 ± 0.0005 Å |
| α | 90° |
| β | 92.658 ± 0.0007° |
| γ | 90° |
| Cell volume | 3005.67 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180377 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/46. |
7204608.cif |
| 173443 | 2016-01-04 | cif/ (antanas@kurmis) Updating bibliographies for multiple entries. |
7204608.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7204608.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204608.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204608.cif |
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Users of the data should acknowledge the original authors of the
structural data.