Information card for entry 4024950

Structure parameters

• Formula: C28 H40 N4 O4 Pd
• Calculated formula: C28 H40 N4 O4 Pd
• SMILES: [Pd]1([N](=C(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)(N(=O)=O)N(=O)=O
• Title of publication: Activation of the C-N Bond in Nitromethane by Palladium α-Diimine Complexes
• Authors of publication: Suzanne R. Golisz; Nilay Hazari; Jay A. Labinger; John E. Bercaw
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8441 - 8443
• a: 8.9242 ± 0.0003 Å
• b: 9.0229 ± 0.0003 Å
• c: 19.8217 ± 0.0008 Å
• α: 91.739 ± 0.002°
• β: 92.412 ± 0.002°
• γ: 117.762 ± 0.002°
• Cell volume: 1408.85 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.541
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No