Information card for entry 4071517

Structure parameters

• Formula: C49 H58 F6 N4 O10 Pd2 S2
• Calculated formula: C49 H58 F6 N4 O10 Pd2 S2
• SMILES: [Pd]123C(c4c(cccc4)[N]3=C(C)CC(C)=[O]1)=[N]([Pd]13C(c4c(cccc4)[N]3=C(C)CC(C)=[O]1)=[N]2c1c(cccc1C)C)c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC.O=C(C)C
• 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: 15.7388 ± 0.0011 Å
• b: 20.4783 ± 0.0012 Å
• c: 16.6344 ± 0.0011 Å
• α: 90°
• β: 93.788 ± 0.004°
• γ: 90°
• Cell volume: 5349.6 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No