Information card for entry 7032009

Structure parameters

• Formula: C22 H18 N2 O Pd S
• Calculated formula: C22 H18 N2 O Pd S
• SMILES: [Pd]12([n]3c(SC1C(=O)c1c2cccc1)cccc3)C#[N]c1c(cccc1C)C
• Title of publication: Stepwise cyclopalladation of 2-phenacylthiopyridine to give C,C,N-pincer complexes.
• Authors of publication: Chicote, María-Teresa; Rubio, Concepción; Bautista, Delia; Vicente, José
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 40
• Pages of publication: 15170 - 15182
• a: 9.018 ± 0.005 Å
• b: 10.724 ± 0.005 Å
• c: 11.165 ± 0.005 Å
• α: 110.244 ± 0.005°
• β: 105.196 ± 0.005°
• γ: 101.431 ± 0.005°
• Cell volume: 926.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No