Information card for entry 4030336

Structure parameters

• Formula: C37 H27 Cl3 N6 O4 Pd2
• Calculated formula: C37 H27 Cl3 N6 O4 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1c(nccc1)n1c2c4cccc2c2c1cccc2)[n]1c(nccc1)n1c2c3cccc2c2c1cccc2.ClC(Cl)Cl
• Title of publication: The Palladium-Catalyzed Intermolecular C-H Chalcogenation of Arenes.
• Authors of publication: Qiu, Renhua; Reddy, Vutukuri Prakash; Iwasaki, Takanori; Kambe, Nobuaki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 367
• a: 15.7682 ± 0.0003 Å
• b: 15.6424 ± 0.0003 Å
• c: 16.4914 ± 0.0004 Å
• α: 90°
• β: 119.547 ± 0.0007°
• γ: 90°
• Cell volume: 3538.66 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No