Information card for entry 7021686

Structure parameters

• Formula: C46 H50 N2 Pd2 S2 Se2
• Calculated formula: C46 H50 N2 Pd2 S2 Se2
• SMILES: c12cccc[n]1[Pd]1(Cc3c(c(cc(c3)C)C)[Se]1c1c(cc(cc1C)C)C)Sc1cccc[n]1[Pd]1(Cc3c(c(cc(c3)C)C)[Se]1c1c(cc(cc1C)C)C)S2
• Title of publication: Cyclopalladation of dimesityl selenide: synthesis, reactivity, structural characterization, isolation of an intermediate complex with C-HPd intra-molecular interaction and computational studies.
• Authors of publication: Kolay, Siddhartha; Wadawale, Amey; Das, Dasarathi; Kisan, Hemanta K.; Sunoj, Raghavan B.; Jain, Vimal K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 30
• Pages of publication: 10828 - 10837
• a: 8.735 ± 0.005 Å
• b: 10.919 ± 0.005 Å
• c: 23.272 ± 0.005 Å
• α: 98.092 ± 0.005°
• β: 93.574 ± 0.005°
• γ: 96.018 ± 0.005°
• Cell volume: 2178.7 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No