Information card for entry 7233379

Structure parameters

• Chemical name: 3-methyl-1-phenyl-4-((3-trifluoromethyl)phenyl)selanyl)-1H-pyrazol-5-amine
• Formula: C17 H14 F3 N3 Se
• Calculated formula: C17 H14 F3 N3 Se
• Title of publication: Copper-catalyzed direct C‒H arylselenation of 4-nitro-pyrazoles and other heterocycles with selenium powder and aryl iodides. Access to unsymmetrical heteroaryl selenides
• Authors of publication: Jakubczyk, Michał; Mkrtchyan, Satenik; Madura, Izabela D.; Marek, Paulina H.; Iaroshenko, Viktor O.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 44
• Pages of publication: 25368
• a: 5.7537 ± 0.0002 Å
• b: 23.2453 ± 0.0008 Å
• c: 12.4112 ± 0.0005 Å
• α: 90°
• β: 90.937 ± 0.004°
• γ: 90°
• Cell volume: 1659.73 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No