Information card for entry 4086747

Structure parameters

• Formula: C39 H57 Cl2 N2 Ni P
• Calculated formula: C39 H57 Cl2 N2 Ni P
• SMILES: [Ni](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• 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: 19.05 ± 0.003 Å
• b: 14.103 ± 0.003 Å
• c: 14.527 ± 0.003 Å
• α: 90°
• β: 103.505 ± 0.005°
• γ: 90°
• Cell volume: 3794.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.46 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 all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No