Information card for entry 7247872

Structure parameters

• Formula: C8 H6 N4 Se2
• Calculated formula: C8 H6 N4 Se2
• Title of publication: One-pot synthesis of unsubstituted and methyl substituted-pyrazinyl diselenides and monoselenides: structural, optical property characterization and DFT calculations
• Authors of publication: Kushwah, Nisha; Chopade, Suresh M.; Wadawale, Amey; Sharma, P.; Kedarnath, G.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 51
• Pages of publication: 36392 - 36402
• a: 5.8558 ± 0.0006 Å
• b: 6.9698 ± 0.0004 Å
• c: 6.97 ± 0.0003 Å
• α: 63.53 ± 0.005°
• β: 87.994 ± 0.008°
• γ: 69.991 ± 0.008°
• Cell volume: 236.93 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No