Information card for entry 4024951

Structure parameters

• Formula: C17.5 H31 N4 O4.5 Pd
• Calculated formula: C17.5 H31 N4 O4.5 Pd
• 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: 12.1919 ± 0.0005 Å
• b: 13.4354 ± 0.0006 Å
• c: 25.0193 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4098.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 2.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No