Information card for entry 4070115

Structure parameters

• Formula: C46 H43 Cl3 F3 Fe I N4 O3 Pd S
• Calculated formula: C46 H43 Cl3 F3 Fe I N4 O3 Pd S
• SMILES: [Pd](=C1N(C(Nc2c1cccc2)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)c1c(cccc1C)C)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)(Cl)Cl
• 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: 11.2459 ± 0.0011 Å
• b: 14.5646 ± 0.0015 Å
• c: 15.7565 ± 0.0016 Å
• α: 67.046 ± 0.002°
• β: 89.178 ± 0.002°
• γ: 85.677 ± 0.002°
• Cell volume: 2369.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No