Information card for entry 7247874

Structure parameters

• Formula: C12 H14 N4 Se
• Calculated formula: C12 H14 N4 Se
• SMILES: c1(c(C)ncc(C)n1)[Se]c1c(C)ncc(C)n1
• 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: 16.2906 ± 0.0002 Å
• b: 6.3136 ± 0.0001 Å
• c: 12.7839 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1314.85 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No