Information card for entry 7022719

Structure parameters

• Formula: C21 H26 F12 N6 P2 Pd
• Calculated formula: C21 H26 F12 N6 P2 Pd
• SMILES: [Pd]1([N]#CC)([N]#CC)=C2N(C=CN2CN2C=1N(C=C2)c1c(cc(cc1C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Selective and adaptable access to N,N'-asymmetrically substituted imidazol-2-ylidene bis-NHC ligands: Pd(II) complexes featuring wide variation in N-alkyl and aryl steric bulk.
• Authors of publication: Gardiner, Michael G.; Ho, Curtis C.; Mackay, Felicity M.; McGuinness, David S.; Tucker, Matthew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7447 - 7457
• a: 10.96 ± 0.003 Å
• b: 11.469 ± 0.0017 Å
• c: 13.214 ± 0.0016 Å
• α: 78.309 ± 0.006°
• β: 82.023 ± 0.011°
• γ: 63.41 ± 0.011°
• Cell volume: 1452.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No