Information card for entry 2233054

Structure parameters

• Common name: 1,4,8,9-tetraazatriphenylene-2,3-dicarbonitrile
• Chemical name: pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile
• Formula: C16 H6 N6
• Calculated formula: C16 H6 N6
• SMILES: N#Cc1nc2c(nc1C#N)c1cccnc1c1c2cccn1
• Title of publication: An orthorhombic polymorph of pyrazino[2,3-<i>f</i>][1,10]phenanthroline-2,3-dicarbonitrile
• Authors of publication: Yang, Wei; Qiu, Qi-Ming; Zhou, Li-Li; Jin, Qiong-Hua; Zhang, Cun-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3250 - o3251
• a: 14.1055 ± 0.0013 Å
• b: 16.3331 ± 0.0014 Å
• c: 5.2694 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1214 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes