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Information card for entry 2229245
Preview
| Coordinates | 2229245.cif |
|---|---|
| Structure factors | 2229245.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,5-Bis(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
|---|---|
| Formula | C23 H22 N2 O2 |
| Calculated formula | C23 H22 N2 O2 |
| SMILES | O(c1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)c1ccccc1)C |
| Title of publication | 3,5-Bis(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazole |
| Authors of publication | Baktır, Zeliha; 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 | 2 |
| Pages of publication | o328 - o329 |
| a | 9.4788 ± 0.0005 Å |
| b | 10.1893 ± 0.0006 Å |
| c | 19.9139 ± 0.001 Å |
| α | 90° |
| β | 92.296 ± 0.004° |
| γ | 90° |
| Cell volume | 1921.79 ± 0.18 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1944 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.1839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229245.cif 2229245.hkl |
| 181213 | 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 2/22/92. |
2229245.cif 2229245.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. |
2229245.cif 2229245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229245.cif 2229245.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. | 2229245.cif 2229245.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229245.cif 2229245.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229245.cif 2229245.hkl |
| 12336 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229245 via cif-deposit CGI script. |
2229245.cif |
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Users of the data should acknowledge the original authors of the
structural data.