Information card for entry 7021687

Structure parameters

• Formula: C46 H50 N2 Pd2 Se4
• Calculated formula: C46 H50 N2 Pd2 Se4
• SMILES: [Pd]12([Se](c3c(cc(cc3C)C)C)c3c(C1)cc(cc3C)C)[n]1ccccc1[Se][Pd]1(Cc3c(c(cc(c3)C)C)[Se]1c1c(cc(cc1C)C)C)[n]1c(cccc1)[Se]2
• 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: 24.997 ± 0.005 Å
• b: 9.941 ± 0.005 Å
• c: 18.149 ± 0.005 Å
• α: 90°
• β: 97.153 ± 0.005°
• γ: 90°
• Cell volume: 4475 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No