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Information card for entry 2236375
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| Coordinates | 2236375.cif |
|---|---|
| Structure factors | 2236375.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C21 H16 Br F N2 |
| Calculated formula | C21 H16 Br F N2 |
| SMILES | Fc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)Br)c1ccccc1 |
| Title of publication | 5-(4-Bromophenyl)-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
| Authors of publication | Fun, Hoong-Kun; Chia, Tze Shyang; Sapnakumari, M.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2680 |
| a | 20.5345 ± 0.0005 Å |
| b | 5.2689 ± 0.0001 Å |
| c | 16.1929 ± 0.0005 Å |
| α | 90° |
| β | 104.443 ± 0.002° |
| γ | 90° |
| Cell volume | 1696.61 ± 0.08 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181285 (current) | 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 2/23/63. |
2236375.cif 2236375.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. |
2236375.cif 2236375.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236375.cif 2236375.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. | 2236375.cif 2236375.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236375.cif 2236375.hkl |
| 69945 | 2012-12-21 | cif/ Adding structures of 2236375 via cif-deposit CGI script. |
2236375.cif |
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Users of the data should acknowledge the original authors of the
structural data.