Information card for entry 4077302

Structure parameters

• Formula: C43 H39 Br Ni O2 P2
• Calculated formula: C43 H39 Br Ni O2 P2
• SMILES: [Ni]1(C(=Cc2c(cccc2)C[P]1(c1ccccc1)c1ccccc1)C(=O)OC)(Br)[P](c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 17.6495 ± 0.0002 Å
• b: 10.5692 ± 0.0001 Å
• c: 20.3919 ± 0.0002 Å
• α: 90°
• β: 99.0906 ± 0.0005°
• γ: 90°
• Cell volume: 3756.15 ± 0.07 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No