Information card for entry 4070116

Structure parameters

• Formula: C46 H46 F3 I N3 O4 P Pd S
• Calculated formula: C46 H46 F3 I N3 O4 P Pd S
• SMILES: [Pd](=C1N(c2c(cccc2C)C)C(Nc2c1cccc2)(C)C)(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-].O
• Title of publication: Synthesis of 1,2-Dihydroquinazolinium-4-yl Palladium Complexes through a Cyclization Reaction
• Authors of publication: Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio J.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5915
• a: 9.8654 ± 0.0005 Å
• b: 13.2407 ± 0.0006 Å
• c: 16.9801 ± 0.0008 Å
• α: 82.16 ± 0.002°
• β: 84.779 ± 0.003°
• γ: 86.69 ± 0.002°
• Cell volume: 2185.86 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No