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Information card for entry 2234244
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| Coordinates | 2234244.cif |
|---|---|
| Structure factors | 2234244.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-phenylprop-2-en-1-one |
|---|---|
| Formula | C15 H9 Cl2 F O |
| Calculated formula | C14.994 H9 Cl2 F O |
| SMILES | O=C(c1c(Cl)ccc(c1Cl)F)/C=C/c1ccccc1 |
| Title of publication | (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-phenylprop-2-en-1-one |
| Authors of publication | Praveen, Aletti S.; Yathirajan, Hemmige S.; Narayana, Badiadka; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1085 |
| a | 11.339 ± 0.0003 Å |
| b | 10.3896 ± 0.0003 Å |
| c | 11.393 ± 0.0003 Å |
| α | 90° |
| β | 97.078 ± 0.001° |
| γ | 90° |
| Cell volume | 1331.95 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234244.cif 2234244.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. |
2234244.cif 2234244.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234244.cif 2234244.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234244.cif 2234244.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. | 2234244.cif 2234244.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234244.cif 2234244.hkl |
| 55511 | 2012-05-05 | cif/ Adding structures of 2234244 via cif-deposit CGI script. |
2234244.cif |
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Users of the data should acknowledge the original authors of the
structural data.