Information card for entry 2236180

Structure parameters

• Chemical name: (<i>Z</i>)-4-[(3-Aminonaphthalen-2-ylamino)(phenyl)methylidene]- 3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C27 H22 N4 O
• Calculated formula: C27 H22 N4 O
• SMILES: O=C1N(N=C(/C1=C(/Nc1c(cc2c(c1)cccc2)N)c1ccccc1)C)c1ccccc1
• Title of publication: (<i>Z</i>)-4-[(3-Aminonaphthalen-2-ylamino)(phenyl)methylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Zhang, Zhao; Lü, Xingqiang; Zhao, Shunsheng; Liu, Xiangrong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2777
• a: 9.8052 ± 0.0014 Å
• b: 18.041 ± 0.003 Å
• c: 13.2193 ± 0.0018 Å
• α: 90°
• β: 110.797 ± 0.002°
• γ: 90°
• Cell volume: 2186.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes