Information card for entry 4112677

Structure parameters

• Common name: complex 5
• Formula: C70 H70 B2 Co N6
• Calculated formula: C70 H70 B2 Co N6
• SMILES: [Co]123([N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 18.62 ± 0.002 Å
• b: 17.399 ± 0.002 Å
• c: 36.26 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11747 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No