Information card for entry 7223380

Structure parameters

• Formula: C9 H13 B F4 N2 O2 Pd
• Calculated formula: C9 H7 B F4 N2 O2 Pd
• SMILES: [B](F)(F)(F)[F-].CC1=[O][Pd](OC(=C1)C)([N]#CC)[N]#CC
• Title of publication: Pd(acac)(MeCN)2]BF4: air-tolerant, activator-free catalyst for alkenes dimerization and polymerization
• Authors of publication: Suslov, Dmitry; Bykov, Mikhail; Abramov, Pavel A.; Pahomova, Marina; Ushakov, Igor; Voronov, Vladimir; Tkach, Vitaly
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.4049 ± 0.0004 Å
• b: 6.4008 ± 0.00018 Å
• c: 14.952 ± 0.0005 Å
• α: 90°
• β: 106.995 ± 0.003°
• γ: 90°
• Cell volume: 1318.41 ± 0.07 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No