Information card for entry 2018615

Structure parameters

• Chemical name: bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')bis{4'-[4-(methylsulfanyl)phenyl]- 4,2':6',4''-terpyridine-κ<i>N</i>^1^}zinc(II)
• Formula: C54 H48 N6 O4 S2 Zn
• Calculated formula: C54 H48 N6 O4 S2 Zn
• SMILES: c1c[n](ccc1c1cc(cc(n1)c1ccncc1)c1ccc(SC)cc1)[Zn]12([O]=C(C)C=C(C)O1)([n]1ccc(cc1)c1cc(cc(n1)c1ccncc1)c1ccc(SC)cc1)[O]=C(C)C=C(C)O2
• 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: 26.6479 ± 0.0007 Å
• b: 10.7706 ± 0.0003 Å
• c: 16.4983 ± 0.0005 Å
• α: 90°
• β: 99.187 ± 0.003°
• γ: 90°
• Cell volume: 4674.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes