Information card for entry 4072013

Structure parameters

• Formula: C37 H33 I O Pd S2
• Calculated formula: C37 H33 I O Pd S2
• SMILES: I[Pd]1([S](CC[S]1c1ccccc1)c1ccccc1)C(C(c1ccccc1)c1ccccc1)C(=O)/C=C/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: 10.3572 ± 0.0019 Å
• b: 15.159 ± 0.003 Å
• c: 20.956 ± 0.004 Å
• α: 90°
• β: 101.254 ± 0.003°
• γ: 90°
• Cell volume: 3226.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No