Information card for entry 7101796

Structure parameters

• Formula: C72 H114 Cl2 N4 O2 Pd2
• Calculated formula: C72 H114 Cl2 N4 O2 Pd2
• SMILES: O(CC)CC.C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)=[Pd]1(CC(C)(C)C)[Cl][Pd]([Cl]1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)CC(C)(C)C.O(CC)CC
• Title of publication: Synthesis and reactivity of alkyl-palladium N-heterocyclic carbene complexes.
• Authors of publication: Esposito, Oriana; Lewis, Alexandra K de K; Hitchcock, Peter B; Caddick, Stephen; Cloke, F Geoffrey N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1157 - 1159
• a: 22.4708 ± 0.0006 Å
• b: 17.984 ± 0.0007 Å
• c: 19.059 ± 0.0005 Å
• α: 90°
• β: 106.288 ± 0.002°
• γ: 90°
• Cell volume: 7392.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No