Information card for entry 4117328

Structure parameters

• Common name: 3-43
• Formula: C36 H28 Cl2 N2 Pd2
• Calculated formula: C36 H28 Cl2 N2 Pd2
• SMILES: c12ccccc1[C@H](c1ccccc1)c1[n](cccc1)[Pd]12[Cl][Pd]2(c3ccccc3[C@@H](c3ccccc3)c3[n]2cccc3)[Cl]1
• Title of publication: Key Mechanistic Features of Enantioselective C-H Bond Activation Reactions Catalyzed by [(Chiral Mono-N-Protected Amino Acid)-Pd(II)] Complexes
• Authors of publication: Djamaladdin G. Musaev; Alexey Kaledin; Bing-Feng Shi; Jin-Quan Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1690 - 1698
• a: 9.5821 ± 0.0005 Å
• b: 8.8103 ± 0.0006 Å
• c: 19.6995 ± 0.0011 Å
• α: 90°
• β: 91.119 ± 0.004°
• γ: 90°
• Cell volume: 1662.74 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No