Information card for entry 2012633

Structure parameters

• Formula: C42 H36 Br F3 Ni P2
• Calculated formula: C42 H36 Br F3 Ni P2
• SMILES: [Ni]1(C=C(c2ccccc2C[P]1(c1ccccc1)c1ccccc1)C(F)(F)F)(Br)[P](c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: The seven-membered nickelacycle [NiBr{<i>o</i>-CH=C(CF~3~)C~6~H~4~CH~2~PPh~2~-κ^2^<i>C</i>,<i>P</i>}{PPh(CH~2~Ph)~2~}]
• Authors of publication: Edwards, Alison J.; Wenger, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: m230 - m231
• a: 18.3307 ± 0.0002 Å
• b: 10.9887 ± 0.0001 Å
• c: 18.7279 ± 0.0002 Å
• α: 90°
• β: 106.172 ± 0.0007°
• γ: 90°
• Cell volume: 3623.1 ± 0.07 ų
• Cell temperature: 200 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 significantly intense reflections: 0.0312
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes