Information card for entry 4077301

Structure parameters

• Formula: C39 H31 Br Ni P2
• Calculated formula: C39 H31 Br Ni P2
• SMILES: Br[Ni]12[P](Cc3c(cccc3)C2=C([P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.87 ± 0.003 Å
• b: 22.707 ± 0.004 Å
• c: 13.162 ± 0.003 Å
• α: 90°
• β: 96.32 ± 0.02°
• γ: 90°
• Cell volume: 3229 ± 1.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections: 1.371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.613
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No