Information card for entry 4112674

Structure parameters

• Common name: complex 2
• Formula: C49 H51 B Co N4 S
• Calculated formula: C49 H51 B Co N4 S
• SMILES: [Co]123(Sc4ccc(cc4)C)[N]4(CCC[N]1(CCC4)Cc1[n]3cccc1)Cc1[n]2cccc1.c1([B-](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1
• 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: 10.905 ± 0.001 Å
• b: 18.917 ± 0.002 Å
• c: 20.445 ± 0.001 Å
• α: 90°
• β: 90.99 ± 0.01°
• γ: 90°
• Cell volume: 4217 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No