Information card for entry 7002043

Structure parameters

• Common name: [{Pd(C3N2H2tBu2)(C6H4CH2O)}2].2(C6D6)
• Formula: C48 H52 D12 N4 O2 Pd2
• Calculated formula: C48 H64 N4 O2 Pd2
• SMILES: C1(N(C=CN1C(C)(C)C)C(C)(C)C)=[Pd]12[O]([Pd]3([O]1Cc1c3cccc1)=C1N(C=CN1C(C)(C)C)C(C)(C)C)Cc1c2cccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthetic and structural studies on amine coordination to Pd-N-heterocyclic carbene complexes
• Authors of publication: de K. Lewis, Alexandra K.; Caddick, Stephen; Esposito, Oriana; Cloke, F. Geoffrey N.; Hitchcock, Peter B.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7094
• a: 11.8296 ± 0.0004 Å
• b: 16.5642 ± 0.0006 Å
• c: 12.7733 ± 0.0005 Å
• α: 90°
• β: 116.119 ± 0.001°
• γ: 90°
• Cell volume: 2247.31 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No