Information card for entry 7053893

Structure parameters

• Formula: C26 H17 N4 S
• Calculated formula: C26 H17 N4 S
• SMILES: C1(c2ccccc2)=NN(c2c(cc3c(c2)sc(c2ccccc2)n3)[N]1)c1ccccc1
• Title of publication: Effective exchange coupling in alternating-chains of a π-extended 1,2,4-benzotriazin-4-yl
• Authors of publication: Constantinides, Christos P.; Berezin, Andrey A.; Manoli, Maria; Leitus, Gregory M.; Bendikov, Michael; Rawson, Jeremy M.; Koutentis, Panayiotis A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 949
• a: 9.3437 ± 0.0017 Å
• b: 10.538 ± 0.002 Å
• c: 11.5632 ± 0.0015 Å
• α: 105.416 ± 0.015°
• β: 94.821 ± 0.013°
• γ: 114.063 ± 0.019°
• Cell volume: 978 ± 0.4 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No