Information card for entry 4029695

Structure parameters

• Chemical name: 3-nitro-1-(4-(trifluoromethoxy)phenyl)-1H-pyrazole
• Formula: C10 H6 F3 N3 O3
• Calculated formula: C10 H6 F3 N3 O3
• SMILES: n1n(c2ccc(OC(F)(F)F)cc2)ccc1N(=O)=O
• Title of publication: Coupling of C-nitro-NH-azoles with arylboronic acids. A route to N-aryl-C-nitroazoles.
• Authors of publication: Kurpet, Marta K.; Dąbrowska, Aleksandra; Jarosz, Małgorzata M; Kajewska-Kania, Katarzyna; Kuźnik, Nikodem; Suwiński, Jerzy W
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 1517 - 1525
• a: 4.2681 ± 0.0009 Å
• b: 10.435 ± 0.002 Å
• c: 24.586 ± 0.005 Å
• α: 90°
• β: 90.2 ± 0.03°
• γ: 90°
• Cell volume: 1095 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No