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Information card for entry 2019645
Preview
| Coordinates | 2019645.cif |
|---|---|
| Structure factors | 2019645.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole |
|---|---|
| Formula | C21 H14 F2 N2 |
| Calculated formula | C21 H14 F2 N2 |
| SMILES | n1(nc(cc1c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1 |
| Title of publication | Hydrogen-bonded chains in 3,5-bis(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrazole and complex hydrogen-bonded sheets in (5<i>RS</i>,6<i>SR</i>)-6-(4-fluorobenzoyl)-5-(4-fluorophenyl)-2-(4-hydroxyphenyl)-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
| Authors of publication | Samshuddin, Seranthimata; Jasinski, Jerry P.; Golen, James A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| a | 31.729 ± 0.002 Å |
| b | 10.4118 ± 0.0007 Å |
| c | 10.1697 ± 0.0006 Å |
| α | 90° |
| β | 97.7 ± 0.007° |
| γ | 90° |
| Cell volume | 3329.3 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019645.cif 2019645.hkl |
| 180864 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/96. |
2019645.cif 2019645.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019645.cif 2019645.hkl |
| 121789 | 2014-08-09 | cif/ hkl/ Adding structures of 2019645, 2019646 via cif-deposit CGI script. |
2019645.cif 2019645.hkl |
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Users of the data should acknowledge the original authors of the
structural data.