Information card for entry 4077286

Structure parameters

• Formula: C33 H32 I N3 O Pd
• Calculated formula: C33 H32 I N3 O Pd
• SMILES: [Pd](C(=Nc1c(cccc1C)C)c1c(O)cccc1)(I)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Synthesis of Ortho-Palladated Phenol Derivatives. Study of Their Reactivity with Carbon Monoxide and Isonitriles
• Authors of publication: Vicente, José; Abad, José-Antonio; Förtsch, Walter; Jones, Peter G.; Fischer, Axel K.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 2704
• a: 9.0188 ± 0.0014 Å
• b: 16.689 ± 0.002 Å
• c: 21.851 ± 0.003 Å
• α: 112.344 ± 0.008°
• β: 90.559 ± 0.01°
• γ: 98.875 ± 0.01°
• Cell volume: 2997.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No