Information card for entry 4112678

Structure parameters

• Common name: complex 6
• Formula: C68 H67 B2 N5 Ni
• Calculated formula: C68 H67 B2 N5 Ni
• 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: 11.355 ± 0.002 Å
• b: 13.064 ± 0.002 Å
• c: 18.333 ± 0.002 Å
• α: 88.52 ± 0.02°
• β: 86.13 ± 0.01°
• γ: 88.74 ± 0.02°
• Cell volume: 2711.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1391
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No