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Information card for entry 2241394
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| Coordinates | 2241394.cif |
|---|---|
| Structure factors | 2241394.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-(4-Methylphenyl)-1-phenyl-5-[(<i>E</i>)-2-phenylethenyl]-1<i>H</i>-pyrazole |
|---|---|
| Formula | C24 H20 N2 |
| Calculated formula | C24 H20 N2 |
| SMILES | n1(nc(cc1/C=C/c1ccccc1)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | Crystal structure of 3-(4-methylphenyl)-1-phenyl-5-[(<i>E</i>)-2-phenylethenyl]-1<i>H</i>-pyrazole |
| Authors of publication | Adam, Farook; Charishma, Sharath Poojary; Prabhu, Basrur Ramya; Samshuddin, Seranthimata; Ameram, Nadiah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1020 |
| a | 9.647 ± 0.0008 Å |
| b | 14.1077 ± 0.0012 Å |
| c | 14.0062 ± 0.0012 Å |
| α | 90° |
| β | 104.891 ± 0.001° |
| γ | 90° |
| Cell volume | 1842.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.0614 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241394.cif 2241394.hkl |
| 171476 | 2015-12-13 | cif/ hkl/ Adding structures of 2241394 via cif-deposit CGI script. |
2241394.cif 2241394.hkl |
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Users of the data should acknowledge the original authors of the
structural data.