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Information card for entry 2228345
Preview
| Coordinates | 2228345.cif |
|---|---|
| Structure factors | 2228345.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one |
|---|---|
| Formula | C12 H10 Br2 O3 |
| Calculated formula | C12 H10 Br2 O3 |
| SMILES | BrCCOC1=C(C(=O)OC1)c1ccc(cc1)Br |
| Title of publication | 3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one |
| Authors of publication | Xiao, Zhu-Ping; Yan, Wen-Bin; Liu, Zhu-Xiang; Chen, Li-hua; Peng, Xiao-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3068 |
| a | 8.6171 ± 0.0013 Å |
| b | 10.4434 ± 0.0016 Å |
| c | 13.958 ± 0.002 Å |
| α | 90° |
| β | 95.831 ± 0.003° |
| γ | 90° |
| Cell volume | 1249.6 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.1866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (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 2/22/83. |
2228345.cif 2228345.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. |
2228345.cif 2228345.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228345.cif 2228345.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. | 2228345.cif 2228345.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228345.cif 2228345.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228345.cif 2228345.hkl |
| 5778 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228342, 2228343, 2228344, 2228345, 2228346, 2228347, 2228348, 2228349, 2228350, 2228351 via cif-deposit CGI script. |
2228345.cif |
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Users of the data should acknowledge the original authors of the
structural data.