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Information card for entry 2234710
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| Coordinates | 2234710.cif |
|---|---|
| Structure factors | 2234710.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-methyl-7- (trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine |
|---|---|
| Formula | C20 H11 Cl2 F4 N3 |
| Calculated formula | C20 H11 Cl2 F4 N3 |
| SMILES | Clc1ccc(c(Cl)c1)c1c(nn2c1nc(c1ccc(F)cc1)cc2C(F)(F)F)C |
| Title of publication | 3-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine |
| Authors of publication | Liu, Ju; Cai, Zhi-Qiang; Wang, Yang; Jiang, Ming-Jun; Xu, Li-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1515 |
| a | 9.5361 ± 0.0019 Å |
| b | 15.941 ± 0.003 Å |
| c | 24.853 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3778 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234710.cif 2234710.hkl |
| 181269 | 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 2/23/47. |
2234710.cif 2234710.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. |
2234710.cif 2234710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234710.cif 2234710.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. | 2234710.cif 2234710.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234710.cif 2234710.hkl |
| 60207 | 2012-06-14 | cif/ Adding structures of 2234710 via cif-deposit CGI script. |
2234710.cif |
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Users of the data should acknowledge the original authors of the
structural data.