Information card for entry 4063632

Structure parameters

• Formula: C14 H36 Ni P2
• Calculated formula: C14 H36 Ni P2
• SMILES: C[Ni]([P](CC)(CC)CC)(C)[P](CC)(CC)CC
• Title of publication: Characterization of Intermediates in the C−F Activation of Tetrafluorobenzenes using a Reactive Ni(PEt3)2Synthon: Combined Computational and Experimental Investigation
• Authors of publication: Johnson, Samuel A.; Mroz, Natalia M.; Valdizon, René; Murray, Scott
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 441
• a: 7.3541 ± 0.0008 Å
• b: 11.617 ± 0.0012 Å
• c: 13.1344 ± 0.001 Å
• α: 90°
• β: 123.314 ± 0.004°
• γ: 90°
• Cell volume: 937.71 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0244
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No