Information card for entry 4079096

Structure parameters

• Formula: C76 H60 N2 Ni O6 P2
• Calculated formula: C68 H44 N2 Ni O4 P2
• SMILES: [Ni]1234([P]5(Oc6c(c7ccccc7cc6)c6c(O5)ccc5c6cccc5)N5c6ccccc6[CH]1=[CH]2c1ccccc51)[P]1(Oc2c(c5ccccc5cc2)c2c(O1)ccc1c2cccc1)N1c2ccccc2[CH]3=[CH]4c2ccccc12
• Title of publication: “Chiral-at-Metal” Hemilabile Nickel Complexes with a Latent d10-ML2Configuration: Receiving Substrates with Open Arms
• Authors of publication: Linden, Anthony; Llovera, Ligia; Herrera, Julio; Dorta, Reto; Agrifoglio, Giuseppe; Dorta, Romano
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6162
• a: 37.5195 ± 0.0006 Å
• b: 37.5195 ± 0.0006 Å
• c: 13.494 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16450.7 ± 0.4 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No