Information card for entry 4118831

Structure parameters

• Formula: C50 H46 Br2 N2 P2 Pd2
• Calculated formula: C50 H46 Br2 N2 P2 Pd2
• SMILES: [Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(c1c([NH]2C)cccc1)[NH](C)c1c(cccc1)[Pd]2(Br)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Regioselective Carbonylation of C-H Bonds of N-Alkyl Anilines for Synthesis of Isatoic Anhydrides
• Authors of publication: Zheng-Hui Guan; Ming Chen; Zhi-Hui Ren
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17490 - 17493
• a: 10.03684 ± 0.00017 Å
• b: 27.5045 ± 0.0004 Å
• c: 17.5871 ± 0.0003 Å
• α: 90°
• β: 97.1843 ± 0.0015°
• γ: 90°
• Cell volume: 4816.95 ± 0.14 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No