Information card for entry 7042629

Structure parameters

• Formula: C40 H26 Cu F12 N6 O4 P2
• Calculated formula: C40 H26 Cu F12 N6 O4 P2
• SMILES: c1cccc2[n]1[Cu]134([n]5c(cccc5)P(c5cccc[n]15)c1[n]3cccc1)[n]1ccccc1P2c1[n]4cccc1.FC(F)(F)C(=O)C=C([O-])C(F)(F)F.FC(F)(F)C(=O)C=C([O-])C(F)(F)F
• Title of publication: Variable coordination of tris(2-pyridyl)phosphine and its oxide toward M(hfac)2: a metal-specifiable switching between the formation of mono- and bis-scorpionate complexes
• Authors of publication: Artem'ev, Alexander; Kashevskii, Alexey; Bogomyakov, Artem Stepanovich; Safronov, Alexander; Sutyrina, Anastasiya Sutyrina; Telezhkin, Anton; Sterkhova, Irina
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.3926 ± 0.0004 Å
• b: 12.4104 ± 0.0004 Å
• c: 14.1878 ± 0.0005 Å
• α: 90°
• β: 95.902 ± 0.001°
• γ: 90°
• Cell volume: 1995.33 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No