Information card for entry 1565282

Structure parameters

• Formula: C39.5 H76 N2 Ni P2 Si2
• Calculated formula: C39.5 H76.5 N2 Ni P2 Si2
• SMILES: [Ni]12([P](Cc3n2c(C[P]1(C1CCCCC1)C1CCCCC1)cc3)(C1CCCCC1)C1CCCCC1)N([Si](C)(C)C)[Si](C)(C)C.C(CCCC)CC
• 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: 11.294 ± 0.002 Å
• b: 18.756 ± 0.003 Å
• c: 22.036 ± 0.004 Å
• α: 92.469 ± 0.007°
• β: 95.953 ± 0.007°
• γ: 106.944 ± 0.008°
• Cell volume: 4428 ± 1.3 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 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: 0.0607
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No