Information card for entry 4083607

Structure parameters

• Formula: C40 H44 Cl8 N6 O2 Pd
• Calculated formula: C40 H44 Cl8 N6 O2 Pd
• SMILES: C1(N(C(=NN1C(C)(C)C)c1ccccc1)c1c(cccc1)OC)=[Pd](=C1N(C(=NN1C(C)(C)C)c1ccccc1)c1c(cccc1)OC)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Palladium(II) Complexes of 1,2,4-Triazole-BasedN-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity
• Authors of publication: Turek, Jan; Panov, Illia; Semler, Miloslav; Štěpnička, Petr; De Proft, Frank; Padělková, Zdeňka; Růžička, Aleš
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3108
• a: 12.632 ± 0.0009 Å
• b: 16.2611 ± 0.0012 Å
• c: 11.618 ± 0.001 Å
• α: 90°
• β: 112.623 ± 0.006°
• γ: 90°
• Cell volume: 2202.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0727
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No