Information card for entry 4038323

Structure parameters

• Formula: C39 H37 Br2 Cl3 N4 S2
• Calculated formula: C39 H37 Br2 Cl3 N4 S2
• Title of publication: Synthesis of Pyrazinopyrazine-Fused Azaacenes through Direct Condensation Reactions between Quinoxalinediamine and Diketones.
• Authors of publication: Yuan, Yuping; Lo, Kin-Cheung; Szeto, Lap; Chan, Wai-Kin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.2425 ± 0.0003 Å
• b: 13.6804 ± 0.0005 Å
• c: 22.8237 ± 0.001 Å
• α: 87.472 ± 0.002°
• β: 85.615 ± 0.002°
• γ: 85.855 ± 0.002°
• Cell volume: 1936.89 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No