Information card for entry 7233380

Structure parameters

• Chemical name: 3-methyl-4-((3-nitrophenyl)selanyl)-1-phenyl-1H-pyrazol-5-amine
• Formula: C16 H14 N4 O2 Se
• Calculated formula: C16 H14 N4 O2 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: 8.0441 ± 0.0003 Å
• b: 16.3997 ± 0.0006 Å
• c: 12.5446 ± 0.0005 Å
• α: 90°
• β: 106.994 ± 0.004°
• γ: 90°
• Cell volume: 1582.63 ± 0.11 ų
• Cell temperature: 298 ± 3 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No