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Information card for entry 2228483
Preview
| Coordinates | 2228483.cif |
|---|---|
| Structure factors | 2228483.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one |
|---|---|
| Formula | C22 H20 F2 O3 |
| Calculated formula | C22 H20 F2 O3 |
| SMILES | COc1ccc(c(c1)/C=C1\CCC/C(=C\c2cc(OC)ccc2F)C1=O)F |
| Title of publication | (2<i>E</i>,6<i>E</i>)-2,6-Bis(2-fluoro-5-methoxybenzylidene)cyclohexan-1-one |
| Authors of publication | Chen, Linfeng; Zhang, Li; Wang, Zhe; Wu, Yunjie; Liang, Guang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3309 |
| a | 9.2334 ± 0.001 Å |
| b | 9.7601 ± 0.0011 Å |
| c | 21.433 ± 0.002 Å |
| α | 90.195 ± 0.002° |
| β | 100.568 ± 0.002° |
| γ | 92.934 ± 0.002° |
| Cell volume | 1896.1 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228483.cif 2228483.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228483.cif 2228483.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228483.cif 2228483.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. | 2228483.cif 2228483.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228483.cif 2228483.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228483.cif 2228483.hkl |
| 5792 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228482, 2228483, 2228484, 2228485, 2228486, 2228487, 2228488, 2228489, 2228490, 2228491 via cif-deposit CGI script. |
2228483.cif |
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Users of the data should acknowledge the original authors of the
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