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Information card for entry 2234573
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| Coordinates | 2234573.cif |
|---|---|
| Structure factors | 2234573.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(1<i>E</i>)-3-(2,6-Dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-yl]benzonitrile |
|---|---|
| Formula | C16 H8 Cl2 F N O |
| Calculated formula | C16 H8 Cl2 F N O |
| SMILES | N#Cc1ccc(cc1)/C=C/C(=O)c1c(Cl)ccc(c1Cl)F |
| Title of publication | 4-[(1<i>E</i>)-3-(2,6-Dichloro-3-fluorophenyl)-3-oxoprop-1-en-1-yl]benzonitrile |
| 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 | 5 |
| Pages of publication | o1413 |
| a | 13.2751 ± 0.0003 Å |
| b | 8.5002 ± 0.0002 Å |
| c | 13.9854 ± 0.0003 Å |
| α | 90° |
| β | 116.773 ± 0.001° |
| γ | 90° |
| Cell volume | 1408.95 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0895 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (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 2/23/45. |
2234573.cif 2234573.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. |
2234573.cif 2234573.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234573.cif 2234573.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234573.cif 2234573.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. | 2234573.cif 2234573.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234573.cif 2234573.hkl |
| 60044 | 2012-06-14 | cif/ Adding structures of 2234573 via cif-deposit CGI script. |
2234573.cif |
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Users of the data should acknowledge the original authors of the
structural data.