Information card for entry 7032011

Structure parameters

• Formula: C30 H26 N2 O6 Pd2 S2
• Calculated formula: C30 H26 N2 O6 Pd2 S2
• SMILES: [Pd]123([Pd]4([n]5c(S[C@H]4C(=O)c4ccccc4)cccc5)([O]=C(O1)C)OC(=[O]2)C)[n]1c(S[C@H]3C(=O)c2ccccc2)cccc1.[Pd]123([Pd]4([n]5c(S[C@@H]4C(=O)c4ccccc4)cccc5)([O]=C(O1)C)OC(=[O]2)C)[n]1c(S[C@@H]3C(=O)c2ccccc2)cccc1
• 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: 33.973 ± 0.003 Å
• b: 11.7646 ± 0.0011 Å
• c: 15.7365 ± 0.0014 Å
• α: 90°
• β: 109.394 ± 0.003°
• γ: 90°
• Cell volume: 5932.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No