Information card for entry 4084368

Structure parameters

• Formula: C32 H42 F12 N12 O2 P2 Pd2
• Calculated formula: C32 H42 F12 N12 O2 P2 Pd2
• SMILES: c1c2CN3C(N(C=C3)C)=[Pd]34n2[n]2c1CN1C(N(C=C1)C)=[Pd]12=C2N(Cc5cc(CN6C=4N(C=C6)C)[n]3n15)C=CN2C.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.[P](F)(F)(F)(F)(F)[F-].O=C(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: 8.1354 ± 0.0002 Å
• b: 11.0444 ± 0.0004 Å
• c: 23.5739 ± 0.0006 Å
• α: 90°
• β: 99.781 ± 0.002°
• γ: 90°
• Cell volume: 2087.34 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No