Information card for entry 4068719

Structure parameters

• Formula: C19 H18 Cl F6 N4 Ni P
• Calculated formula: C19 H18 Cl F6 N4 Ni P
• SMILES: [Ni]12(=C3N(C=CN3CCCC)c3[n]1c1c(cc3)ccc3c1[n]2ccc3)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Pincer Complexes of Palladium- and Nickel-Containing 3-Butyl-1-(1,10-phenanthrolin-2-yl)imidazolylidene as Efficient Aqueous Sonogashira and Kumada Coupling Reactions
• Authors of publication: Gu, Shaojin; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 909
• a: 8.8786 ± 0.0012 Å
• b: 10.1009 ± 0.0016 Å
• c: 12.0716 ± 0.0018 Å
• α: 99.18 ± 0.002°
• β: 94.046 ± 0.001°
• γ: 91.39 ± 0.001°
• Cell volume: 1065.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No