Information card for entry 4071515

Structure parameters

• Formula: C21 H31 I2 N3 O Pd
• Calculated formula: C21 H31 I2 N3 O Pd
• SMILES: [Pd](=C(NC(C)(C)C)c1c(NC(C)=CC(=O)C)cccc1)(I)(I)C#[N]C(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: 10.0442 ± 0.0008 Å
• b: 10.8695 ± 0.0009 Å
• c: 13.2366 ± 0.0011 Å
• α: 111.027 ± 0.002°
• β: 92.493 ± 0.002°
• γ: 106.846 ± 0.002°
• Cell volume: 1273.29 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No