Information card for entry 7051609

Structure parameters

• Formula: C20 H8 N6
• Calculated formula: C20 H8 N6
• SMILES: c12ccccc1c1ccccc21.N#Cc1c(C#N)nc(c(C#N)n1)C#N
• Title of publication: Unusual structural effects of intermolecular π-bonding in the tetracyanopyrazine (ion-radical) dimer
• Authors of publication: Rosokha, Sergiy V.; Lu, Jianjiang; Han, Bing; Kochi, Jay K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 545
• a: 8.6134 ± 0.0004 Å
• b: 6.9065 ± 0.0003 Å
• c: 13.2991 ± 0.0006 Å
• α: 90°
• β: 90.268 ± 0.001°
• γ: 90°
• Cell volume: 791.13 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1236
• 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: No