Information card for entry 2229503

Structure parameters

• 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 ų
• 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