Information card for entry 4076994

Structure parameters

• Formula: C53 H52 Br Cl2 N5 O Pd
• Calculated formula: C53 H52 Br Cl2 N5 O Pd
• SMILES: [Pd](C(=Nc1c(cccc1C)C)C(Nc1c(cccc1C)C)=C1N(C(=O)c2c1cccc2)c1c(cccc1C)C)(Br)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.ClCCl
• Title of publication: Study of the Reactivity of 2-Acetyl-, 2-Cyano-, 2-Formyl-, and 2-Vinylphenyl Palladium(II) Complexes. Mono- and Triinsertion of an Isocyanide into the Pd−C Bond. A 2-Cyanophenyl Palladium Complex as a Ligand
• Authors of publication: Vicente, José; Abad, José-Antonio; Martínez-Viviente, Eloísa; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 4454
• a: 12.3762 ± 0.0008 Å
• b: 20.5074 ± 0.0014 Å
• c: 19.8313 ± 0.0012 Å
• α: 90°
• β: 106.57 ± 0.003°
• γ: 90°
• Cell volume: 4824.2 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No