Information card for entry 2229032

Structure parameters

• Chemical name: 1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4- ylidene)(thiophen-2-yl)methyl]amino}-2-phenyl-1<i>H</i>-pyrazol- 3(2<i>H</i>)-one
• Formula: C26 H23 N5 O2 S
• Calculated formula: C26 H23 N5 O2 S
• SMILES: CC1=NN(C(=O)/C1=C(c1cccs1)\NC1C(=O)N(N(C=1C)C)c1ccccc1)c1ccccc1
• Title of publication: 1,5-Dimethyl-4-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(thiophen-2-yl)methyl]amino}-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Zhu, Hualing; Ban, Litong; Zhang, Pingping; Zhao, Xinxin; Ren, Junjie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o476 - o477
• a: 27.098 ± 0.003 Å
• b: 7.9045 ± 0.0008 Å
• c: 22.308 ± 0.002 Å
• α: 90°
• β: 99.011 ± 0.008°
• γ: 90°
• Cell volume: 4719.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes