Information card for entry 7021684

Structure parameters

• Formula: C36 H44 Cl4 Pd2 Se2
• Calculated formula: C36 H44 Cl4 Pd2 Se2
• SMILES: c1(c(cc(cc1C)C)C)[Se]([Pd]1(Cl)[Cl][Pd]([Cl]1)(Cl)[Se](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 8.5654 ± 0.0005 Å
• b: 11.1973 ± 0.0008 Å
• c: 11.5045 ± 0.0006 Å
• α: 110.442 ± 0.006°
• β: 97.754 ± 0.005°
• γ: 109.719 ± 0.006°
• Cell volume: 932.46 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No