Information card for entry 4084371

Structure parameters

• Formula: C96 H109 B2 N17 Pd2
• Calculated formula: C96 H109 B2 N17 Pd2
• SMILES: [Pd]123[n]4n5[Pd]6([n]7n1c(cc7Cn1c[n+](cc61)C(C)(C)C)Cn1c[n+](cc31)C(C)(C)C)c1n(Cc5cc4Cn3c[n+](cc23)C(C)(C)C)c[n+](c1)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 21.1808 ± 0.0004 Å
• b: 17.0295 ± 0.0003 Å
• c: 26.5164 ± 0.0006 Å
• α: 90°
• β: 111.24 ± 0.002°
• γ: 90°
• Cell volume: 8914.7 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No