Information card for entry 7002078

Structure parameters

• Formula: C62 H58 Br2 Cl6 N4 O6 Pd
• Calculated formula: C62 H58 Br2 Cl6 N4 O6 Pd
• SMILES: C1(N(c2c(N1C(c1ccccc1)c1ccccc1)cccc2)Cc1cc(c(c(OC)c1)OC)OC)=[Pd](Br)(=C1N(c2ccccc2N1C(c1ccccc1)c1ccccc1)Cc1cc(OC)c(OC)c(OC)c1)Br.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis, characterization and catalytic activity of novel N-heterocyclic carbene-palladium complexes
• Authors of publication: Doğan, Öznur; Gürbüz, Nevin; Özdemir, İsmail; Çetinkaya, Bekir; Şahin, Onur; Büyükgüngör, Orhan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7087
• a: 10.692 ± 0.005 Å
• b: 12.829 ± 0.006 Å
• c: 13.904 ± 0.005 Å
• α: 65.559 ± 0.005°
• β: 88.175 ± 0.005°
• γ: 67.876 ± 0.004°
• Cell volume: 1591 ± 1.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No