Information card for entry 2311967

Structure parameters

• Chemical name: Bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2'-terpyridine-1,1''-diium] tris[tetrachloridozincate(II)] monohydrate
• Formula: C48 H40 Cl12 N8 O Zn3
• Calculated formula: C48 H40 Cl12 N8 O Zn3
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1ccccc1c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1[nH+]cccc1.[nH+]1ccccc1c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1[nH+]cccc1.O
• Title of publication: Crystallographic and computational study of a network composed of [ZnCl₄]^2- anions and triply protonated 4'-functionalized terpyridine cations.
• Authors of publication: Granifo, Juan; Suárez, Sebastián; Boubeta, Fernando; Baggio, Ricardo
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1121 - 1130
• a: 11.0485 ± 0.0006 Å
• b: 16.0249 ± 0.0008 Å
• c: 16.4318 ± 0.0007 Å
• α: 100.824 ± 0.004°
• β: 103.574 ± 0.004°
• γ: 102.737 ± 0.004°
• Cell volume: 2668.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No