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Information card for entry 2229503
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| Coordinates | 2229503.cif |
|---|---|
| Structure factors | 2229503.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C18 H19 Br N4 S |
| Calculated formula | C18 H19 Br N4 S |
| SMILES | Brc1ccc(cc1)C1=NN(C(C1)c1ccc(N(C)C)cc1)C(=S)N |
| Title of publication | 3-(4-Bromophenyl)-5-[4-(dimethylamino)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Fun, Hoong-Kun; Suwunwong, Thitipone; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o701 - o702 |
| a | 6.9153 ± 0.0001 Å |
| b | 9.5122 ± 0.0001 Å |
| c | 15.1545 ± 0.0002 Å |
| α | 72.196 ± 0.001° |
| β | 80.941 ± 0.001° |
| γ | 69.845 ± 0.001° |
| Cell volume | 889.48 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
2229503.cif 2229503.hkl |
| 181216 | 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 2/22/95. |
2229503.cif 2229503.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. |
2229503.cif 2229503.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2229503.cif 2229503.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229503.cif 2229503.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. | 2229503.cif 2229503.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229503.cif 2229503.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229503.cif 2229503.hkl |
| 17561 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229503 via cif-deposit CGI script. |
2229503.cif |
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