Information card for entry 7233290

Structure parameters

• Formula: C16 H10 N4 O2 S2
• Calculated formula: C16 H10 N4 O2 S2
• Title of publication: Structural elaboration of dicyanopyrazine: towards push‒pull molecules with tailored photoredox activity
• Authors of publication: Hloušková, Zuzana; Klikar, Milan; Pytela, Oldřich; Almonasy, Numan; Růžička, Aleš; Jandová, Veronika; Bureš, Filip
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 23797
• a: 16.8041 ± 0.0005 Å
• b: 8.14 ± 0.0003 Å
• c: 23.1477 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3166.27 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No