Information card for entry 4071513

Structure parameters

• Formula: C18 H28 F3 N3 O4 Pd S
• Calculated formula: C18 H28 F3 N3 O4 Pd S
• SMILES: [Pd]12([C@H](C(C)=[NH+]c3c1cccc3)C(=O)C)[N](C)(C)CC[N]2(C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: New Palladacycles Containing Terdentate [C,N,O]n−(n= 0, 1, 2) or Tetradentate [N,C,O,N′]n−(n= 1, 2) Ligands. The First 1,2-Dihydroquinazoline-4-yl Complexes
• Authors of publication: Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Jones, Peter G.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3254
• a: 12.8466 ± 0.0011 Å
• b: 12.9925 ± 0.0011 Å
• c: 13.6154 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.5 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No