Information card for entry 2242762

Structure parameters

• Chemical name: Bis[4'-(isoquinolin-2-ium-4-yl)-4,2':6',4''-terpyridine-1,1''-diium] tris(tetrachloridozincate)
• Formula: C48 H38 Cl12 N8 Zn3
• Calculated formula: C48 H38 Cl12 N8 Zn3
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1ccc(cc1)c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1cc[nH+]cc1.[nH+]1ccc(cc1)c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1cc[nH+]cc1
• Title of publication: The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4'-functionalized terpyridine cations with [ZnCl~4~]^2{-^} as counter-ion
• Authors of publication: Granifo, Juan; Suárez, Sebastián; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1881 - 1886
• a: 30.642 ± 0.002 Å
• b: 8.0866 ± 0.0004 Å
• c: 23.413 ± 0.002 Å
• α: 90°
• β: 114.316 ± 0.007°
• γ: 90°
• Cell volume: 5286.8 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes