Information card for entry 7115540

Structure parameters

• Formula: C36.5 H42.5 N9.5 O9.5 Pd2
• Calculated formula: C36.5 H42.5 N9.5 O9.5 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](=Nc1c3cc(N(C)C)cc1)c1ccc(N(=O)=O)cc1)[N](=Nc1c2cc(N(C)C)cc1)c1ccc(N(=O)=O)cc1.O=CN(C)C.O=CN(C)C
• Title of publication: Mechanochemical C-H bond activation: rapid and regioselective double cyclopalladation monitored by in situ Raman spectroscopy
• Authors of publication: Marina Juribasic; Krunoslav Uzarevic; Davor Gracin; Manda Curic
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10287
• a: 34.577 ± 0.0004 Å
• b: 16.50703 ± 0.00016 Å
• c: 14.29901 ± 0.00015 Å
• α: 90°
• β: 97.1631 ± 0.001°
• γ: 90°
• Cell volume: 8097.66 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No