Information card for entry 7229255

Structure parameters

• Chemical name: o-toryl nickel(dcpe)I complex
• Formula: C34 H57 Cl2 I Ni P2
• Calculated formula: C34 H57 Cl2 I Ni P2
• Title of publication: A study on an unusual SN2 mechanism in the methylation of benzyne through nickel-complexation
• Authors of publication: Hatakeyama, Makoto; Sakamoto, Yuki; Ogata, Koji; Sumida, Yuto; Sumida, Tomoe; Hosoya, Takamitsu; Nakamura, Shinichiro
• Journal of publication: Phys. Chem. Chem. Phys.
• Year of publication: 2017
• a: 12.0708 ± 0.0009 Å
• b: 18.5658 ± 0.0014 Å
• c: 16.5122 ± 0.0012 Å
• α: 90°
• β: 101.264 ± 0.004°
• γ: 90°
• Cell volume: 3629.2 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0465
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No