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Information card for entry 2227410
Preview
| Coordinates | 2227410.cif |
|---|---|
| Structure factors | 2227410.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal |
|---|---|
| Formula | C18 H12 Cl2 N2 O |
| Calculated formula | C18 H12 Cl2 N2 O |
| SMILES | n1(nc(cc1)c1ccc(cc1)Cl)/C(=C/C=O)c1ccc(cc1)Cl |
| Title of publication | (<i>E</i>)-3-(4-Chlorophenyl)-3-[3-(4-chlorophenyl)-1<i>H</i>-pyrazol-1-yl]prop-2-enal |
| Authors of publication | Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Manikannan, R.; Muthusubramanian, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2594 - o2595 |
| a | 9.4321 ± 0.0006 Å |
| b | 9.6081 ± 0.0005 Å |
| c | 9.9439 ± 0.0007 Å |
| α | 90.533 ± 0.007° |
| β | 116.924 ± 0.004° |
| γ | 93.427 ± 0.006° |
| Cell volume | 801.38 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227410.cif 2227410.hkl |
| 181195 | 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 2/22/74. |
2227410.cif 2227410.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. |
2227410.cif 2227410.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2227410.cif 2227410.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227410.cif 2227410.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. | 2227410.cif 2227410.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227410.cif 2227410.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227410.cif 2227410.hkl |
| 4447 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227410 via cif-deposit CGI script. |
2227410.cif |
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Users of the data should acknowledge the original authors of the
structural data.