Information card for entry 4073757

Structure parameters

• Formula: C42 H52 N4 Pd
• Calculated formula: C42 H52 N4 Pd
• SMILES: C1(N(CCN1c1ccccc1C(C)C)c1ccccc1C(C)C)=[Pd]=C1N(CCN1c1ccccc1C(C)C)c1ccccc1C(C)C
• Title of publication: Cyclometalated and Alkoxyphenyl-Substituted Palladium Imidazolin-2-ylidene Complexes. Synthetic, Structural, and Catalytic Studies
• Authors of publication: Stylianides, Neoklis; Danopoulos, Andreas A.; Pugh, David; Hancock, Fred; Zanotti-Gerosa, Antonio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5627
• a: 23.344 ± 0.002 Å
• b: 8.0765 ± 0.0004 Å
• c: 19.6151 ± 0.0018 Å
• α: 90°
• β: 100.456 ± 0.003°
• γ: 90°
• Cell volume: 3636.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0727
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No