Information card for entry 2018616

Structure parameters

• Chemical name: {μ-4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine- κ^2^<i>N</i>^1^:<i>N</i>^1''^}bis[bis(acetylacetonato- κ^2^<i>O</i>,<i>O</i>')zinc(II)]
• Formula: C42 H45 N3 O8 S Zn2
• Calculated formula: C42 H45 N3 O8 S Zn2
• SMILES: [Zn]12([n]3ccc(cc3)c3nc(cc(c3)c3ccc(SC)cc3)c3cc[n]([Zn]45(OC(=CC(=[O]4)C)C)OC(=CC(=[O]5)C)C)cc3)([O]=C(C)C=C(O1)C)OC(=CC(=[O]2)C)C
• Title of publication: Monodentate and bridging behaviour of the sulfur-containing ligand 4'-[4-(methylsulfanyl)phenyl]-4,2':6',4''-terpyridine in two discrete zinc(II) complexes with acetylacetonate
• Authors of publication: Granifo, Juan; Gaviño, Rubén; Freire, Eleonora; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m269 - m274
• a: 14.1522 ± 0.0003 Å
• b: 13.4408 ± 0.0003 Å
• c: 23.3887 ± 0.0005 Å
• α: 90°
• β: 101.342 ± 0.002°
• γ: 90°
• Cell volume: 4362.04 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes