Information card for entry 4072011

Structure parameters

• Formula: C20 H19 I Pd S2
• Calculated formula: C20 H19 I Pd S2
• SMILES: I[Pd]1([S](CC[S]1c1ccccc1)c1ccccc1)c1ccccc1
• 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: 12.8519 ± 0.0017 Å
• b: 13.564 ± 0.0018 Å
• c: 11.3059 ± 0.0015 Å
• α: 90°
• β: 102.352 ± 0.002°
• γ: 90°
• Cell volume: 1925.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0271
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No