Information card for entry 7042631

Structure parameters

• Formula: C25 H14 Cu F12 N3 O5 P
• Calculated formula: C25 H14 Cu F12 N3 O5 P
• SMILES: [Cu]123(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)(OC(=C\C(=O)C(F)(F)F)/C(F)(F)F)[n]1ccccc1P(=O)(c1[n]2cccc1)c1[n]3cccc1
• 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: 12.515 ± 0.002 Å
• b: 15.165 ± 0.003 Å
• c: 14.627 ± 0.003 Å
• α: 90°
• β: 94.549 ± 0.007°
• γ: 90°
• Cell volume: 2767.3 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No