Information card for entry 2241803

Structure parameters

• Chemical name: [Tris(4,4-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate
• Formula: C48 H42 N14 O5
• Calculated formula: C48 H36 N14 O5
• Title of publication: Crystal structure of [tris(4,4'-bipyridine)]diium bis(1,1,3,3-tetracyano-2-ethoxypropenide) trihydrate
• Authors of publication: Setifi, Fatima; Valkonen, Arto; Setifi, Zouaoui; Nummelin, Sami; Touzani, Rachid; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1246 - 1250
• a: 18.1861 ± 0.0002 Å
• b: 7.1187 ± 0.0001 Å
• c: 35.707 ± 0.0004 Å
• α: 90°
• β: 100.448 ± 0.001°
• γ: 90°
• Cell volume: 4546.03 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes