Information card for entry 4066311

Structure parameters

• Formula: C47 H33 B F24 Ni
• Calculated formula: C47 H33 B F24 Ni
• SMILES: [Ni]1234567([CH]8=[CH]1C2CCC8)[c]1([cH]3[c]4([cH]5[c]6([cH]71)C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis, Characterization, and Reactivity Studies of (Cyclohexenyl)nickel(II) Complexes†
• Authors of publication: O’Connor, Abby R.; White, Peter S.; Brookhart, Maurice
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5382
• a: 12.4433 ± 0.0013 Å
• b: 18.9381 ± 0.0019 Å
• c: 20.323 ± 0.002 Å
• α: 90°
• β: 106.34 ± 0.005°
• γ: 90°
• Cell volume: 4595.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1591
• 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: No
• Has Fobs: No