Information card for entry 7051610

Structure parameters

• Formula: C30 H30 N18
• Calculated formula: C30 H30 N18
• SMILES: n1c(c(nc(c1C#N)C#N)C#N)C#N.n1c(c(nc(c1C#N)C#N)C#N)C#N.C(=C(N(C)C)N(C)C)(N(C)C)N(C)C.C(#N)C.C(#N)C
• 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: 14.971 ± 0.015 Å
• b: 13.39 ± 0.02 Å
• c: 33.07 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6629 ± 14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1425
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No