Information card for entry 4087191

Structure parameters

• Formula: C41 H51 Cl3 N Ni P
• Calculated formula: C41 H51 Cl3 N Ni P
• SMILES: C1C2(CC(C)(C)[N+]=1c1c(cccc1C(C)C)C(C)C)CCCCC2.c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ni](Cl)(Cl)Cl
• Title of publication: Nickel(II) Complexes of Highly σ-Donating Cyclic (Alkyl)(Amino)- and Malonate-Carbenes: Syntheses and Catalytic Studies
• Authors of publication: Henrion, Mickaël; de P. Cardoso, Bernardo; César, Vincent; Chetcuti, Michael J.; Ritleng, Vincent
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 6
• Pages of publication: 1113
• a: 11.7585 ± 0.001 Å
• b: 12.4165 ± 0.001 Å
• c: 15.0414 ± 0.0012 Å
• α: 87.564 ± 0.002°
• β: 75.702 ± 0.002°
• γ: 77.918 ± 0.002°
• Cell volume: 2080.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No