Information card for entry 2237182

Structure parameters

• Common name: 4,4'-propane-2,2-diyldiantipyrine antipyrine
• Chemical name: 1,5-Dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one– 4,4'-(propane-2,2-diyl)bis[1,5-dimethyl-2-phenyl-1<i>H</i>- pyrazol-3(2<i>H</i>)-one] (1/1)
• Formula: C36 H40 N6 O3
• Calculated formula: C36 H40 N6 O3
• SMILES: C1(=O)C=C(C)N(C)N1c1ccccc1.CC(C)(C1C(=O)N(c2ccccc2)N(C=1C)C)C1C(=O)N(c2ccccc2)N(C=1C)C
• Title of publication: 1,5-Dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one–4,4'-(propane-2,2-diyl)bis[1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one] (1/1)
• Authors of publication: Lyczko, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o127 - o128
• a: 11.1751 ± 0.0003 Å
• b: 7.4623 ± 0.0002 Å
• c: 37.283 ± 0.0008 Å
• α: 90°
• β: 91.57 ± 0.002°
• γ: 90°
• Cell volume: 3107.93 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes