Information card for entry 4077288

Structure parameters

• Formula: C27 H24 I N3 O2 Pd
• Calculated formula: C27 H24 I N3 O2 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(I)/C(=N/c1c(cccc1C)C)c1c(cccc1)OC(=O)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: 10.0568 ± 0.0008 Å
• b: 13.3006 ± 0.0012 Å
• c: 18.6197 ± 0.0016 Å
• α: 90°
• β: 103.876 ± 0.003°
• γ: 90°
• Cell volume: 2417.9 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No