Information card for entry 1553137

Structure parameters

• Formula: C28 H21 F3 N4 O6 Pd2
• Calculated formula: C28 H21 F3 N4 O6 Pd2
• SMILES: [Pd]12([O]=C(C(F)(F)F)O[Pd]3([O]=C(O1)C)[N](=N(=O)c1c3cccc1)c1ccccc1)[N](=N(=O)c1c2cccc1)c1ccccc1
• Title of publication: Palladium-catalyzed direct ortho C‒O bond construction of azoxybenzenes with carboxylic acids and alcohols
• Authors of publication: Zhang, Duo; Cui, Xiuling; Yang, Fangfang; Zhang, Qianqian; Zhu, Yu; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 951
• a: 14.4863 ± 0.0004 Å
• b: 17.2032 ± 0.0005 Å
• c: 11.5651 ± 0.0005 Å
• α: 90°
• β: 105.969 ± 0.004°
• γ: 90°
• Cell volume: 2770.93 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0723
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No