Information card for entry 4125503

Structure parameters

• Formula: C26 H16 N2 Pd
• Calculated formula: C26 H16 N2 Pd
• SMILES: [Pd]12(c3c4c(ccc5ccc[n]1c45)ccc3)[n]1c3c4c2cccc4ccc3ccc1
• Title of publication: Structure and Gas-Phase Thermochemistry of a Pd/Cu Complex: Studies on a Model for Transmetalation Transition States.
• Authors of publication: Oeschger, Raphael J.; Chen, Peter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1069 - 1072
• a: 20.179 ± 0.005 Å
• b: 7.3128 ± 0.0018 Å
• c: 24.983 ± 0.006 Å
• α: 90°
• β: 106.921 ± 0.01°
• γ: 90°
• Cell volume: 3527 ± 1.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No