Information card for entry 4514869

Structure parameters

• Formula: C49 H39 N Ni O P2
• Calculated formula: C49 H39 N Ni O P2
• SMILES: [Ni]12([P](c3ccccc3Oc3ccccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[NH]=[C]2(c1ccccc1)c1ccccc1
• Title of publication: Enhanced Catalytic Activity of Nickel Complexes of an Adaptive Diphosphine-Benzophenone Ligand in Alkyne Cyclotrimerization.
• Authors of publication: Orsino, Alessio F.; Gutiérrez Del Campo, Manuel; Lutz, Martin; Moret, Marc-Etienne
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 2458 - 2481
• a: 9.5744 ± 0.0003 Å
• b: 11.9148 ± 0.0005 Å
• c: 18.1503 ± 0.0007 Å
• α: 102.462 ± 0.002°
• β: 103.789 ± 0.002°
• γ: 97.605 ± 0.002°
• Cell volume: 1926.26 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No