Information card for entry 1565281

Structure parameters

• Formula: C37 H33 N Ni O P2
• Calculated formula: C37 H33 N Ni O P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)Cc3n2c(C[P]1(c1ccccc1)c1ccccc1)cc3)c1ccc(OC)cc1
• Title of publication: Suzuki-Miyaura coupling catalyzed by a Ni(II) PNP pincer complex: Scope and mechanistic insights
• Authors of publication: Madera, Justin; Slattery, Megan; Arman, Hadi D.; Tonzetich, Zachary J.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119457
• a: 9.1764 ± 0.0002 Å
• b: 10.2678 ± 0.0002 Å
• c: 17.9622 ± 0.0003 Å
• α: 80.873 ± 0.001°
• β: 82.605 ± 0.001°
• γ: 65.372 ± 0.002°
• Cell volume: 1515.29 ± 0.06 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No