Information card for entry 7153088

Structure parameters

• Formula: C32 H22 N5
• Calculated formula: C32 H22 N5
• SMILES: C1(c2ccccc2)=NN(c2c(cc3c(c2)n(c(c2ccccc2)n3)c2ccccc2)[N]1)c1ccccc1
• Title of publication: Synthesis and properties of imidazolo-fused benzotriazinyl radicals.
• Authors of publication: Berezin, Andrey A.; Constantinides, Christos P.; Mirallai, Styliana I.; Manoli, Maria; Cao, Levy L.; Rawson, Jeremy M.; Koutentis, Panayiotis A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6780 - 6795
• a: 7.8924 ± 0.0008 Å
• b: 11.3721 ± 0.0009 Å
• c: 13.2802 ± 0.0012 Å
• α: 96.019 ± 0.007°
• β: 90.262 ± 0.008°
• γ: 96.237 ± 0.008°
• Cell volume: 1178.2 ± 0.19 ų
• Cell temperature: 100.05 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No