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Information card for entry 2236414
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| Coordinates | 2236414.cif |
|---|---|
| Structure factors | 2236414.hkl |
| Original IUCr paper | HTML |
| Common name | 2,6-dimethoxy-9,10-anthraquinone |
|---|---|
| Chemical name | 2,6-dimethoxyanthracene-9,10-dione |
| Formula | C16 H12 O4 |
| Calculated formula | C16 H12 O4 |
| SMILES | COc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)OC |
| Title of publication | 2,6-Dimethoxy-9,10-anthraquinone |
| Authors of publication | Ohta, Akira; Hattori, Kazuki; Kobayashi, Takashi; Naito, Hiroyoshi; Kawase, Takeshi; Kitamura, Chitoshi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2843 |
| a | 16.2689 ± 0.0019 Å |
| b | 3.9357 ± 0.0004 Å |
| c | 19.951 ± 0.0019 Å |
| α | 90° |
| β | 109.499 ± 0.003° |
| γ | 90° |
| Cell volume | 1204.2 ± 0.2 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/64. |
2236414.cif 2236414.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236414.cif 2236414.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236414.cif 2236414.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. | 2236414.cif 2236414.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236414.cif 2236414.hkl |
| 69984 | 2012-12-21 | cif/ Adding structures of 2236414 via cif-deposit CGI script. |
2236414.cif |
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Users of the data should acknowledge the original authors of the
structural data.