Information card for entry 2240668

Structure parameters

• Chemical name: Bis(2,2'-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide
• Formula: C30 H18 N10
• Calculated formula: C30 H18 N10
• SMILES: [nH+]1c(cccc1)c1ncccc1.[nH+]1c(cccc1)c1ncccc1.C([C-](C#N)C#N)(=C(C#N)C#N)[C-](C#N)C#N
• Title of publication: Crystal structures of 2,2'-bipyridin-1-ium 1,1,3,3-tetracyano-2-ethoxyprop-2-en-1-ide and bis(2,2'-bipyridin-1-ium) 1,1,3,3-tetracyano-2-(dicyanomethylene)propane-1,3-diide
• Authors of publication: Setifi, Zouaoui; Valkonen, Arto; Fernandes, Manuel A.; Nummelin, Sami; Boughzala, Habib; Setifi, Fatima; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: 509 - 515
• a: 13.4195 ± 0.0008 Å
• b: 16.1801 ± 0.0008 Å
• c: 12.9058 ± 0.0009 Å
• α: 90°
• β: 116.721 ± 0.003°
• γ: 90°
• Cell volume: 2503 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes