Information card for entry 4072014

Structure parameters

• Formula: C18 H29 I N6 P2 Pd
• Calculated formula: C18 H29 I N6 P2 Pd
• SMILES: c1(ccccc1)[Pd](I)([P]12CN3CN(C1)CN(C2)C3)[P]12CN3CN(C1)CN(C2)C3
• Title of publication: Fluorination of Nonactivated Haloarenes via Arynes under Mild Conditions, Resulting from Further Studies toward Ar−F Reductive Elimination from Palladium(II)
• Authors of publication: Grushin, Vladimir V.; Marshall, William J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 4825
• a: 19.064 ± 0.003 Å
• b: 11.8607 ± 0.0016 Å
• c: 10.9238 ± 0.0015 Å
• α: 90°
• β: 114.054 ± 0.0018°
• γ: 90°
• Cell volume: 2255.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No