Information card for entry 7247873

Structure parameters

• Formula: C12 H14 N4 Se2
• Calculated formula: C12 H14 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: 5.6131 ± 0.0001 Å
• b: 5.3878 ± 0.0001 Å
• c: 23.1681 ± 0.0004 Å
• α: 90°
• β: 95.706 ± 0.002°
• γ: 90°
• Cell volume: 697.18 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No