Information card for entry 7051613

Structure parameters

• Formula: C8 N6
• Calculated formula: C8 N6
• SMILES: n1c(c(nc(c1C#N)C#N)C#N)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: 10.09 ± 0.002 Å
• b: 12.141 ± 0.003 Å
• c: 13.85 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1696.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0648
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No