Information card for entry 4077290

Structure parameters

• Formula: C96 H88 N8 O4 Pd4
• Calculated formula: C98 H88 N8 O4 Pd4
• SMILES: [N](#C[Pd]12C(=Nc3c(cccc3C)C)c3c([O]1[Pd]1(C(=Nc4c(cccc4C)C)c4c([O]1[Pd]1(C(=Nc5c(cccc5C)C)c5c([O]1[Pd]1(C(=Nc6c(cccc6C)C)c6c([O]21)cccc6)C#[N]c1c(cccc1C)C)cccc5)C#[N]c1c(cccc1C)C)cccc4)C#[N]c1c(cccc1C)C)cccc3)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: 19.5269 ± 0.0014 Å
• b: 19.5269 ± 0.0014 Å
• c: 12.2839 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4683.8 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No