Information card for entry 4077287

Structure parameters

• Formula: C35 H34 I N3 O2 Pd
• Calculated formula: C35 H34 I N3 O2 Pd
• SMILES: [Pd](/C(=N\c1c(cccc1C)C)c1c(OC(=O)C)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: 14.814 ± 0.0018 Å
• b: 20.55 ± 0.002 Å
• c: 21.62 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6581.7 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.794
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No