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Information card for entry 2228353
Preview
| Coordinates | 2228353.cif |
|---|---|
| Structure factors | 2228353.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Diphenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C16 H12 N2 O |
| Calculated formula | C16 H12 N2 O |
| SMILES | O=Cc1cn(nc1c1ccccc1)c1ccccc1 |
| Title of publication | 1,3-Diphenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Ather, Abdul Qayyum; Tahir, M. Nawaz; Khan, Misbahul Ain; Mehmood, Karamat; Chaudhry, Faryal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3170 |
| a | 10.1367 ± 0.0009 Å |
| b | 15.5952 ± 0.0016 Å |
| c | 16.755 ± 0.0015 Å |
| α | 95.932 ± 0.006° |
| β | 90.135 ± 0.005° |
| γ | 107.991 ± 0.006° |
| Cell volume | 2504.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.1637 |
| Residual factor for significantly intense reflections | 0.0901 |
| Weighted residual factors for significantly intense reflections | 0.2228 |
| Weighted residual factors for all reflections included in the refinement | 0.2589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228353.cif 2228353.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228353.cif 2228353.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228353.cif 2228353.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. | 2228353.cif 2228353.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228353.cif 2228353.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228353.cif 2228353.hkl |
| 5779 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228352, 2228353, 2228354, 2228355, 2228356, 2228357, 2228358, 2228359, 2228360, 2228361 via cif-deposit CGI script. |
2228353.cif |
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Users of the data should acknowledge the original authors of the
structural data.