Information card for entry 4075450

Structure parameters

• Common name: [NiCl(PCP-tBu)]
• Formula: C22 H41 Cl N2 Ni P2
• Calculated formula: C22 H41 Cl N2 Ni P2
• SMILES: [Ni]12(Cl)[P](Nc3c2c(N[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C
• Title of publication: A Modular Approach to Achiral and Chiral Nickel(II), Palladium(II), and Platinum(II) PCP Pincer Complexes Based on Diaminobenzenes
• Authors of publication: Benito-Garagorri, David; Bocokić, Vladica; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3817
• a: 22.614 ± 0.002 Å
• b: 7.9747 ± 0.0008 Å
• c: 13.7454 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No