Information card for entry 4070118

Structure parameters

• Formula: C41 H39 I N4 Pd
• Calculated formula: C41 H39 I N4 Pd
• SMILES: [Pd](C(=Nc1c(cccc1C)C)c1c(/N=C/c2ccc(cc2)C)cccc1)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• 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: 11.6645 ± 0.0006 Å
• b: 14.0506 ± 0.0007 Å
• c: 22.5871 ± 0.0012 Å
• α: 90°
• β: 102.704 ± 0.002°
• γ: 90°
• Cell volume: 3611.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No