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Information card for entry 2233797
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| Coordinates | 2233797.cif |
|---|---|
| Structure factors | 2233797.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]- 4,6-bis(4-fluorophenyl)pyrimidine |
|---|---|
| Formula | C31 H20 F4 N4 |
| Calculated formula | C31 H20 F4 N4 |
| SMILES | Fc1ccc(cc1)c1nc(nc(c1)c1ccc(F)cc1)N1N=C(CC1c1ccc(F)cc1)c1ccc(F)cc1 |
| Title of publication | 2-[3,5-Bis(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4,6-bis(4-fluorophenyl)pyrimidine |
| Authors of publication | Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o807 - o808 |
| a | 10.102 ± 0.0001 Å |
| b | 10.1106 ± 0.0001 Å |
| c | 12.3886 ± 0.0001 Å |
| α | 104.719 ± 0.001° |
| β | 98.275 ± 0.001° |
| γ | 102.167 ± 0.001° |
| Cell volume | 1169.94 ± 0.02 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233797.cif 2233797.hkl |
| 181259 | 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 2/23/37. |
2233797.cif 2233797.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. |
2233797.cif 2233797.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233797.cif 2233797.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. | 2233797.cif 2233797.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233797.cif 2233797.hkl |
| 51048 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233797 via cif-deposit CGI script. |
2233797.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.