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Information card for entry 2236427
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| Coordinates | 2236427.cif |
|---|---|
| Structure factors | 2236427.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,4-Dinitrophenyl)-3-phenyl-4-phenylsulfanyl-1<i>H</i>-pyrazole |
|---|---|
| Formula | C21 H14 N4 O4 S |
| Calculated formula | C21 H14 N4 O4 S |
| SMILES | n1(c2ccc(cc2N(=O)=O)N(=O)=O)nc(c2ccccc2)c(Sc2ccccc2)c1 |
| Title of publication | 1-(2,4-Dinitrophenyl)-3-phenyl-4-phenylsulfanyl-1<i>H</i>-pyrazole |
| Authors of publication | Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Manikannan, R.; Muthusubramanian, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2845 |
| a | 7.3062 ± 0.0004 Å |
| b | 26.5212 ± 0.0013 Å |
| c | 10.3361 ± 0.0005 Å |
| α | 90° |
| β | 104.012 ± 0.001° |
| γ | 90° |
| Cell volume | 1943.22 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181286 (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 2/23/64. |
2236427.cif 2236427.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. |
2236427.cif 2236427.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236427.cif 2236427.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236427.cif 2236427.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. | 2236427.cif 2236427.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. |
2236427.cif 2236427.hkl |
| 70003 | 2012-12-21 | cif/ Adding structures of 2236427 via cif-deposit CGI script. |
2236427.cif |
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Users of the data should acknowledge the original authors of the
structural data.