Information card for entry 4079098

Structure parameters

• Formula: C70 H46 Cl2 N2 Ni O4 P2 S2
• Calculated formula: C70 H46 Cl2 N2 Ni O4 P2 S2
• SMILES: [Ni]1([S]=[C]1=S)([P]1(N2c3ccccc3C=Cc3ccccc23)Oc2c(c3ccccc3cc2)c2c(O1)ccc1c2cccc1)[P]1(N2c3ccccc3C=Cc3ccccc23)Oc2c(c3ccccc3cc2)c2c(O1)ccc1c2cccc1.ClCCl
• 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: 12.44923 ± 0.00018 Å
• b: 14.1316 ± 0.0002 Å
• c: 32.7302 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5758.14 ± 0.15 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No