Information card for entry 7036928

Structure parameters

• Formula: C26 H36 Cl3 N3 Pd S
• Calculated formula: C26 H36 Cl3 N3 Pd S
• SMILES: [Pd]1(Cl)([S](Cc2[n]1c(Cn1nc(cc1C(C)(C)C)C(C)(C)C)ccc2)c1ccccc1)C.ClCCl
• Title of publication: Effect of chalcogens on CO insertion into the palladium-methyl bond of [(N^N^X)Pd(CH3)](+) (X = O, S, Se) and on CO/ethylene copolymerisation.
• Authors of publication: Kumar, Kamlesh; Darkwa, James
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20714 - 20727
• a: 12.117 ± 0.001 Å
• b: 10.014 ± 0.0008 Å
• c: 24.495 ± 0.002 Å
• α: 90°
• β: 103.577 ± 0.002°
• γ: 90°
• Cell volume: 2889.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0548
• 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