Information card for entry 4514870

Structure parameters

• Formula: C54 H47 Ni P3
• Calculated formula: C54 H47 Ni P3
• SMILES: [Ni]123([P](c4c([P]1(c1ccccc1)c1c([P]2(c2ccc(cc2)C)c2ccc(cc2)C)cccc1)cccc4)(c1ccc(cc1)C)c1ccc(cc1)C)[CH]#[C]3c1ccccc1
• 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: 20.6558 ± 0.0015 Å
• b: 9.9242 ± 0.0009 Å
• c: 22.517 ± 0.0013 Å
• α: 90°
• β: 109.612 ± 0.005°
• γ: 90°
• Cell volume: 4348 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1244
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No