Information card for entry 2019492

Structure parameters

• Chemical name: 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide
• Formula: C32 H28 N10 O2
• Calculated formula: C32 H28 N10 O2
• SMILES: CC[n+]1ccc(c2cc[n+](cc2)CC)cc1.CCOC(=C(C#N)C#N)[C-](C#N)C#N.CCOC(=C(C#N)C#N)[C-](C#N)C#N
• Title of publication: 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide): multiple C—H···N hydrogen bonds form a complex sheet structure
• Authors of publication: Setifi, Zouaoui; Lehchili, Fouzia; Setifi, Fatima; Beghidja, Adel; Ng, Seik Weng; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 338 - 341
• a: 10.6881 ± 0.0007 Å
• b: 15.2125 ± 0.0008 Å
• c: 10.2455 ± 0.0006 Å
• α: 90°
• β: 110.391 ± 0.007°
• γ: 90°
• Cell volume: 1561.46 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes