Information card for entry 4028797

Structure parameters

• Formula: C19 H16 Cl2 N4 Pd
• Calculated formula: C19 H16 Cl2 N4 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2n(C(n3[n]1ccc3)/C=C/c1cccc3c1cccc3)ccc2
• Title of publication: Silver(I)-Catalyzed Reaction between Pyrazole and Propargyl Acetates: Stereoselective Synthesis of the Scorpionate Ligands (E)-Allyl-gem-dipyrazoles (ADPs)
• Authors of publication: M. Bhanuchandra; Malleswara Rao Kuram; Akhila K. Sahoo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11824 - 11834
• a: 21.257 ± 0.0019 Å
• b: 14.0225 ± 0.0013 Å
• c: 13.2352 ± 0.0012 Å
• α: 90°
• β: 101.593 ± 0.002°
• γ: 90°
• Cell volume: 3864.6 ± 0.6 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: 0.0354
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No