Information card for entry 7019597

Structure parameters

• Formula: C31 H35.5 N6.5 O3 Pd
• Calculated formula: C26 H28 N4 O3 Pd
• SMILES: [Pd]12(OC(=O)O1)=C1N(c3c(cc(cc3C)C)C)C=CN1CN1C=2N(C=C1)c1c(cc(cc1C)C)C
• Title of publication: Reaction of carbon dioxide with a palladium-alkyl complex supported by a bis-NHC framework.
• Authors of publication: Ariyananda, Piyal W. G.; Yap, Glenn P. A.; Rosenthal, Joel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 26
• Pages of publication: 7977 - 7983
• a: 14.015 ± 0.007 Å
• b: 16.141 ± 0.009 Å
• c: 17.23 ± 0.009 Å
• α: 101.769 ± 0.018°
• β: 110.124 ± 0.017°
• γ: 102.2 ± 0.02°
• Cell volume: 3411 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1184
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No