Information card for entry 4024954

Structure parameters

• Formula: C17 H29 N3 O4 Pd
• Calculated formula: C17 H29 N3 O4 Pd
• SMILES: [Pd]1(OC(=O)C)([N]23CCCC[C@@H]2[C@@H]2C[N]41CCCC[C@H]4[C@H](C3)C2)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: 8.7011 ± 0.0004 Å
• b: 10.9491 ± 0.0004 Å
• c: 18.5054 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1762.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.624
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No