Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227649
Preview
| Coordinates | 2227649.cif |
|---|---|
| Structure factors | 2227649.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Chlorophenyl)-4-[1-(4-chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-5-yl]- 5-methyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C20 H16 Cl2 N4 O |
| Calculated formula | C20 H16 Cl2 N4 O |
| SMILES | Clc1ccc(N2NC(=C(C2=O)c2n(nc(c2)C)c2ccc(Cl)cc2)C)cc1 |
| Title of publication | 2-(4-Chlorophenyl)-4-[1-(4-chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-5-yl]-5-methyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Rabnawaz, Muhammad; Raza Shah, Muhammad; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2569 |
| a | 7.8095 ± 0.0002 Å |
| b | 20.2827 ± 0.0006 Å |
| c | 11.5304 ± 0.0003 Å |
| α | 90° |
| β | 90.075 ± 0.002° |
| γ | 90° |
| Cell volume | 1826.39 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.1938 |
| Weighted residual factors for all reflections included in the refinement | 0.2067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227649.cif 2227649.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. |
2227649.cif 2227649.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227649.cif 2227649.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. | 2227649.cif 2227649.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227649.cif 2227649.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227649.cif 2227649.hkl |
| 4686 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227649 via cif-deposit CGI script. |
2227649.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.