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Information card for entry 7205627
Preview
| Coordinates | 7205627.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H14 O4 |
|---|---|
| Calculated formula | C24 H14 O4 |
| SMILES | C1(C(=O)c2ccccc2C1=O)c1ccc(C2C(=O)c3ccccc3C2=O)cc1 |
| Title of publication | 1,4-Bis(1,3-dioxo-2-indenylidene)cyclohexane: polymorphism, gas phase oxidation and enol form mediated radical formation in the solid state |
| Authors of publication | Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw; Gawinkowski, Sylwester; Waluk, Jacek; Yokoyama, Masashi; Tanaka, Koichi |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3170 |
| a | 7.5043 ± 0.0007 Å |
| b | 7.8779 ± 0.0007 Å |
| c | 8.3841 ± 0.0007 Å |
| α | 83.864 ± 0.006° |
| β | 79.848 ± 0.007° |
| γ | 61.879 ± 0.006° |
| Cell volume | 430.14 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.115 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1619 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205627.cif |
| 180387 | 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 7/20/56. |
7205627.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205627.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205627.cif |
| 20975 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205625, 7205626, 7205627 via cif-deposit CGI script. |
7205627.cif |
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Users of the data should acknowledge the original authors of the
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