Information card for entry 7233382

Structure parameters

• Chemical name: 4-((2-bromophenyl)selanyl)-3-methyl-1-phenyl-1H-pyrazol-5-amine
• Formula: C16 H14 Br N3 Se
• Calculated formula: C16 H14 Br 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: 9.4439 ± 0.0004 Å
• b: 26.141 ± 0.0011 Å
• c: 12.8829 ± 0.0004 Å
• α: 90°
• β: 91.719 ± 0.003°
• γ: 90°
• Cell volume: 3179 ± 0.2 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: 0.0859
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No