Information card for entry 1542595

Structure parameters

• Formula: C44 H36 Br N O P2 Pd
• Calculated formula: C44 H36 Br N O P2 Pd
• SMILES: [Pd]1(Br)([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1cnccc1
• Title of publication: Palladium-catalyzed difluoromethylthiolation of heteroaryl bromides, iodides, triflates and aryl iodides
• Authors of publication: Wu, Jiang; Liu, Yafei; Lu, Changhui; Shen, Qilong
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3757
• a: 11.12 ± 0.002 Å
• b: 12.074 ± 0.003 Å
• c: 15.487 ± 0.004 Å
• α: 69.218 ± 0.004°
• β: 72.309 ± 0.004°
• γ: 70.811 ± 0.004°
• Cell volume: 1794.3 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No