Information card for entry 7000782

Structure parameters

• Formula: C26 H30 Br2 Cl2 N4 O2 Pd
• Calculated formula: C26 H30 Br2 Cl2 N4 O2 Pd
• SMILES: C1(c2ccc(cc2)Br)=[N]([C@H]2N(O1)C(CC2)(C)C)[Pd](Cl)(Cl)[N]1=C(c2ccc(cc2)Br)ON2[C@H]1CCC2(C)C.C1(c2ccc(cc2)Br)=[N]([C@@H]2N(O1)C(CC2)(C)C)[Pd](Cl)(Cl)[N]1=C(c2ccc(cc2)Br)ON2[C@@H]1CCC2(C)C
• Title of publication: PdII-promoted [2 + 3] cycloaddition of pyrroline N-oxide to organonitriles. Application of (Δ4-1,2,4-oxadiazoline)-PdII complexes in the Suzuki‒Miyaura reaction
• Authors of publication: Lasri, Jamal; da Silva, M. Fátima C. Guedes; Kopylovich, Maximilian N.; Mukhopadhyay, Suman; Charmier, M. Adília Januário; Pombeiro, Armando J. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2210 - 2216
• a: 19.7889 ± 0.0006 Å
• b: 11.2477 ± 0.0003 Å
• c: 13.3097 ± 0.0004 Å
• α: 90°
• β: 96.3 ± 0.002°
• γ: 90°
• Cell volume: 2944.58 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No