Information card for entry 7117644

Structure parameters

• Chemical name: (Z)-2-nitro-1-(1-phenylprop-1-enyl)-4-(trifluoromethyl)benzene
• Formula: C16 H12 F3 N O2
• Calculated formula: C16 H12 F3 N O2
• SMILES: c1(c(ccc(c1)C(F)(F)F)C(=C\C)/c1ccccc1)N(=O)=O
• Title of publication: Palladium-catalyzed cross-coupling of aryl fluorides with N-tosylhydrazones via C-F bond activation
• Authors of publication: Haiqing Luo; Guojiao Wu; Shuai Xu; Kang Wang; Chaoqiang Wu; Yan Zhang; Jianbo Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13321
• a: 8.1909 ± 0.0008 Å
• b: 9.5693 ± 0.0009 Å
• c: 10.5301 ± 0.0008 Å
• α: 75.88 ± 0.007°
• β: 72.823 ± 0.008°
• γ: 67.507 ± 0.009°
• Cell volume: 720.5 ± 0.12 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.1275
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No