Information card for entry 4072139

Structure parameters

• Formula: C34 H26 N2 O6 Pd2
• Calculated formula: C34 H26 N2 O6 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1oc(c2ccccc2)cc1c1ccccc41)[n]1oc(c2ccccc2)cc1c1ccccc31
• Title of publication: Palladium-Catalyzed Arylation and Alkylation of 3,5-Diphenylisoxazole with Boronic Acids via C−H Activation
• Authors of publication: Chu, Jean-Ho; Chen, Chin-Chau; Wu, Ming-Jung
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5173
• a: 15.0024 ± 0.0002 Å
• b: 23.9112 ± 0.0004 Å
• c: 19.8972 ± 0.0003 Å
• α: 90°
• β: 104.317 ± 0.001°
• γ: 90°
• Cell volume: 6915.95 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1033
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No