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Information card for entry 2229676
Preview
| Coordinates | 2229676.cif |
|---|---|
| Structure factors | 2229676.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Bis(4-methylphenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C23 H22 N2 |
| Calculated formula | C23 H22 N2 |
| SMILES | N1(N=C(CC1c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1 |
| Title of publication | 3,5-Bis(4-methylphenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
| Authors of publication | Butcher, Ray J.; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1019 |
| a | 5.8113 ± 0.0003 Å |
| b | 10.6959 ± 0.0005 Å |
| c | 28.4455 ± 0.0013 Å |
| α | 90° |
| β | 94.983 ± 0.004° |
| γ | 90° |
| Cell volume | 1761.41 ± 0.15 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0503 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229676.cif 2229676.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. |
2229676.cif 2229676.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229676.cif 2229676.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. | 2229676.cif 2229676.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229676.cif 2229676.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229676.cif 2229676.hkl |
| 19142 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229676 via cif-deposit CGI script. |
2229676.cif |
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Users of the data should acknowledge the original authors of the
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