Information card for entry 4112676

Structure parameters

• Common name: complex 4
• Formula: C49 H51 B N4 S Zn
• Calculated formula: C49 H51 B N4 S Zn
• SMILES: [Zn]123(Sc4ccc(cc4)C)[N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Electronic Structure Control of the Nucleophilicity of Transition Metal-Thiolate Complexes: An Experimental and Theoretical Study
• Authors of publication: Derek C. Fox; Adam T. Fiedler; Heather L. Halfen; Thomas C. Brunold; Jason A. Halfen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7627 - 7638
• a: 14.362 ± 0.001 Å
• b: 14.835 ± 0.001 Å
• c: 19.622 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4180.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No