Information card for entry 4326459

Structure parameters

• Formula: C38 H30 N2 S2 Zn
• Calculated formula: C38 H30 N2 S2 Zn
• SMILES: [Zn]123SC(Cc4[n]2c(ccc4)c2[n]3c(ccc2)CC(S1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Experimental and Computational Investigation of Thiolate Alkylation in NiII and ZnII Complexes: Role of the Metal on the Sulfur Nucleophilicity
• Authors of publication: Marcello Gennari; Marius Retegan; Serena DeBeer; Jacques Pécaut; Frank Neese; Marie-Noëlle Collomb; Carole Duboc
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10047 - 10055
• a: 9.119 ± 0.003 Å
• b: 12.841 ± 0.003 Å
• c: 13.451 ± 0.005 Å
• α: 89.7 ± 0.03°
• β: 76.33 ± 0.02°
• γ: 83.03 ± 0.03°
• Cell volume: 1518.7 ± 0.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections: 1.322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No