Information card for entry 4025842

Structure parameters

• Formula: C33 H27 Cl2 N Ni P2
• Calculated formula: C33 H27 Cl2 N Ni P2
• SMILES: [Ni]1(Cl)(Cl)[P](n2c3c([P]1(c1ccccc1)c1ccccc1)cccc3c(c2)C)(c1ccccc1)c1ccccc1
• Title of publication: Bidentate P, N-P Ligand for Nickel-Catalyzed Cross-Coupling of Aryl or Benzyl Chlorides with ArMgX
• Authors of publication: Raju Ghosh; Amitabha Sarkar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8283 - 8286
• a: 9.9428 ± 0.0016 Å
• b: 15.4 ± 0.002 Å
• c: 9.9985 ± 0.0017 Å
• α: 90°
• β: 109.144 ± 0.004°
• γ: 90°
• Cell volume: 1446.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No