Information card for entry 4071519

Structure parameters

• Formula: C29 H29 N3 O Pd
• Calculated formula: C29 H29 N3 O Pd
• SMILES: [Pd]12(C(=Nc3c(cccc3C)C)c3c([N]2=C(C=C(O1)C)C)cccc3)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: 11.0431 ± 0.0005 Å
• b: 15.1683 ± 0.0006 Å
• c: 22.8535 ± 0.0009 Å
• α: 85.293 ± 0.002°
• β: 78.629 ± 0.002°
• γ: 89.107 ± 0.002°
• Cell volume: 3740.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No