Information card for entry 7022553

Structure parameters

• Formula: C27 H32 Cl3 N2 Ni P
• Calculated formula: C27 H32 Cl3 N2 Ni P
• SMILES: [Ni](Cl)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.n1(c[n+](cc1)C(C)C)C(C)C
• Title of publication: Ionic Ni(II) complexes containing a triphenylphosphine ligand and an imidazolium cation: synthesis, structures and catalysis for aryl Grignard cross-coupling of aryl halides.
• Authors of publication: Xu, Yan-Chao; Zhang, Jie; Sun, Hong-Mei; Shen, Qi; Zhang, Yong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 8437 - 8445
• a: 15.958 ± 0.004 Å
• b: 9.663 ± 0.002 Å
• c: 19.083 ± 0.004 Å
• α: 90°
• β: 90.547 ± 0.004°
• γ: 90°
• Cell volume: 2942.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1044
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No