Information card for entry 4071514

Structure parameters

• Formula: C38 H47 Cl4 F3 N3 O4 P Pd S
• Calculated formula: C38 H47 Cl4 F3 N3 O4 P Pd S
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(c2c(cccc2)N/C(=C\C(=O)C)C)[N](C)(C)CC[N]1(C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• 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: 17.7886 ± 0.0018 Å
• b: 13.7537 ± 0.0013 Å
• c: 35.728 ± 0.004 Å
• α: 90°
• β: 98.698 ± 0.004°
• γ: 90°
• Cell volume: 8640.6 ± 1.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 9
• 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: 0.1598
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No