Information card for entry 2240917

Structure parameters

• Chemical name: Diiodidobis[(1<i>S</i>,5<i>S</i>)-4-mesityl-1,2,8,8-tetramethyl-2,4-diazabicyclo[3.2.1]octan-3-ylidene-κ<i>C</i>^3^]palladium(IV)
• Formula: C38 H56 I2 N4 Pd
• Calculated formula: C38 H56 I2 N4 Pd
• SMILES: [Pd](=C1N([C@]2(C([C@@H](N1c1c(cc(cc1C)C)C)CC2)(C)C)C)C)(I)(I)=C1N([C@]2(C([C@@H](N1c1c(cc(cc1C)C)C)CC2)(C)C)C)C
• Title of publication: Crystal structures of diiodidobis[(1<i>S</i>,5<i>S</i>)-4-mesityl-1,2,8,8-tetramethyl-2,4-diazabicyclo[3.2.1]octan-3-ylidene-κ<i>C</i>^3^]palladium(IV) and dichlorido[(1<i>S</i>,5<i>S</i>)-4-mesityl-1,2,8,8-tetramethyl-2,4-diazabicyclo[3.2.1]octan-3-ylidene-κ<i>C</i>^3^](triphenylphosphane-κ<i>P</i>)palladium(IV)
• Authors of publication: Rais, Eduard; Flörke, Ulrich; Wilhelm, René
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 919 - 922
• a: 12.248 ± 0.0013 Å
• b: 13.3786 ± 0.0014 Å
• c: 23.465 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3845 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes