Information card for entry 4084369

Structure parameters

• Formula: C42 H60 F12 N14 P2 Pd2
• Calculated formula: C42 H60 F12 N14 P2 Pd2
• SMILES: [Pd]123n4[n]5[Pd]6([n]7n1c(cc7CN1C=6N(C=C1)CCCC)CN1C=3N(C=C1)CCCC)=C1N(Cc5cc4CN3C=2N(C=C3)CCCC)C=CN1CCCC.N#CC.N#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 22.8605 ± 0.0012 Å
• b: 7.9596 ± 0.0002 Å
• c: 28.0165 ± 0.0013 Å
• α: 90°
• β: 92.004 ± 0.004°
• γ: 90°
• Cell volume: 5094.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No