Information card for entry 7220680

Structure parameters

• Formula: C18 H19 N5 S2 Zn
• Calculated formula: C18 H19 N5 S2 Zn
• SMILES: [Zn]12([n]3ccccc3C(=[N]1CC[N]2(C)C)c1ccccc1)(N=C=S)N=C=S
• Title of publication: Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand
• Authors of publication: Chakraborty, Prateeti; Purkait, Suranjana; Mondal, Sandip; Bauzá, Antonio; Frontera, Antonio; Massera, Chiara; Das, Debasis
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 25
• Pages of publication: 4680
• a: 8.886 ± 0.002 Å
• b: 18.133 ± 0.004 Å
• c: 13.793 ± 0.003 Å
• α: 90°
• β: 106.672 ± 0.004°
• γ: 90°
• Cell volume: 2129 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.239
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No