Information card for entry 4077300

Structure parameters

• Formula: C47 H44 Br Ni O2 P2
• Calculated formula: C47 H44 Br Ni O2 P2
• Title of publication: Regioselectivities of the Insertion Reactions of Unsymmetrical Alkynes with the Nickelacycles [NiBr(C6H4CH2PPh2-2)(L)] (L = Tertiary Phosphine)
• Authors of publication: Edwards, Alison J.; Macgregor, Stuart A.; Rae, A. David; Wenger, Eric; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 2864
• a: 9.776 ± 0.003 Å
• b: 14.482 ± 0.004 Å
• c: 15.326 ± 0.004 Å
• α: 76.36 ± 0.02°
• β: 75.75 ± 0.02°
• γ: 77.03 ± 0.02°
• Cell volume: 2011.6 ± 1 ų
• Cell temperature: 193.2 K
• Ambient diffraction temperature: 193.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections: 1.916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No