Information card for entry 4071511

Structure parameters

• Formula: C31 H41 I N3 O1.5 Pd
• Calculated formula: C29 H36 I N3 O Pd
• SMILES: [Pd]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(I)c1c(NC(=CC(=O)C)C)cccc1
• 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: 28.5877 ± 0.0018 Å
• b: 10.1558 ± 0.0006 Å
• c: 21.7712 ± 0.0014 Å
• α: 90°
• β: 91.275 ± 0.004°
• γ: 90°
• Cell volume: 6319.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No