Information card for entry 4071522

Structure parameters

• Formula: C29 H31 I2 N3 O Pd
• Calculated formula: C29 H31 I2 N3 O Pd
• SMILES: [Pd](=C1N(C(Nc2c1cccc2)(C)CC(=O)C)c1c(cccc1C)C)(I)(I)C#[N]c1c(cccc1C)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: 9.8875 ± 0.0002 Å
• b: 19.6683 ± 0.0004 Å
• c: 16.0188 ± 0.0003 Å
• α: 90°
• β: 102.863 ± 0.001°
• γ: 90°
• Cell volume: 3037.01 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No