Information card for entry 7011897

Structure parameters

• Formula: C31 H41 Cl N4 O2 Pd
• Calculated formula: C31 H41 Cl N4 O2 Pd
• SMILES: [Pd]12([n]3c(cc(cc3c3cc(cc[n]13)C(C)(C)C)C(C)(C)C)c1cc(cc[n]21)C(C)(C)C)OC(=O)C.[Cl-].N#CC
• Title of publication: Transformation of sulfur dioxide to sulfate at a palladium centre
• Authors of publication: MacLean, Elizabeth J.; Robinson, Richard I.; Teat, Simon J.; Wilson, Claire; Woodward, Simon
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 3518
• a: 11.0537 ± 0.0009 Å
• b: 22.089 ± 0.002 Å
• c: 12.7592 ± 0.0011 Å
• α: 90°
• β: 100.132 ± 0.001°
• γ: 90°
• Cell volume: 3066.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No