Information card for entry 4076988

Structure parameters

• Formula: C26 H21 Br N4 Pd
• Calculated formula: C26 H21 Br N4 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Br)/C(=N\c1c(cccc1C)C)c1c(cccc1)C#N
• 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: 9.7317 ± 0.0006 Å
• b: 12.8158 ± 0.0008 Å
• c: 18.5065 ± 0.0012 Å
• α: 90°
• β: 103.138 ± 0.003°
• γ: 90°
• Cell volume: 2247.7 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No