Information card for entry 2229395

Structure parameters

• Chemical name: (Dimethyl sulfoxide-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2- dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato- κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II) acetonitrile monosolvate
• Formula: C38 H51 N5 O3 S Zn
• Calculated formula: C38 H51 N5 O3 S Zn
• SMILES: [Zn]123(Oc4c(cc(cc4C=[N]2C(=C([N]3=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C#N)C#N)C(C)(C)C)C(C)(C)C)[O]=S(C)C.N#CC
• Title of publication: (Dimethyl sulfoxide-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II) acetonitrile monosolvate
• Authors of publication: Aazam, E. S.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m314 - m315
• a: 12.3288 ± 0.0007 Å
• b: 17.7043 ± 0.0009 Å
• c: 17.3932 ± 0.0009 Å
• α: 90°
• β: 92.4391 ± 0.0008°
• γ: 90°
• Cell volume: 3793 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes