Information card for entry 4086749

Structure parameters

• Formula: C93 H96.5 Cl2 N2 Ni P
• Calculated formula: C91 H94 Cl2 N2 Ni P
• SMILES: [Ni](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)C
• Title of publication: Heteroleptic Nickel Complexes for the Markovnikov-Selective Hydroboration of Styrenes
• Authors of publication: Touney, Eric E.; Van Hoveln, Ryan; Buttke, Carl T.; Freidberg, Michael D.; Guzei, Ilia A.; Schomaker, Jennifer M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3436
• a: 13.613 ± 0.004 Å
• b: 23.589 ± 0.007 Å
• c: 24.661 ± 0.007 Å
• α: 106.004 ± 0.016°
• β: 95.015 ± 0.018°
• γ: 96.289 ± 0.015°
• Cell volume: 7509 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0796
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No