Information card for entry 4084374

Structure parameters

• Formula: C21 H33 Cl3 N6 O Pd2 S
• Calculated formula: C21 H33 Cl3 N6 O Pd2 S
• SMILES: [Pd]12(Cl)[Cl][Pd]3(Cl)[n]4n1c(cc4Cn1c[n+](cc31)C(C)(C)C)Cn1c[n+](cc21)C(C)(C)C.S(=O)(C)C
• Title of publication: Dinuclear Palladium Complexes of Pyrazole-Bridged Bis(NHC) Ligands: A Delicate Balance between Normal and Abnormal Carbene Coordination
• Authors of publication: Guo, Tongxun; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5145
• a: 8.4978 ± 0.0005 Å
• b: 10.0419 ± 0.0007 Å
• c: 16.2133 ± 0.0011 Å
• α: 98.191 ± 0.005°
• β: 96.413 ± 0.005°
• γ: 90.112 ± 0.005°
• Cell volume: 1360.64 ± 0.16 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No