Information card for entry 4064114

Structure parameters

• Formula: C28 H38 Br2 N4 O4 P2 Pd2
• Calculated formula: C28 H38 Br2 N4 O4 P2 Pd2
• SMILES: [Pd]12([Pd]([n]3c([P@@]1(O)C(C)(C)C)n(cc3)c1ccccc1OC)([P@@](O)(c1[n]2ccn1c1ccccc1OC)C(C)(C)C)Br)Br.[Pd]12([Pd]([n]3c([P@]1(O)C(C)(C)C)n(cc3)c1ccccc1OC)([P@](O)(c1[n]2ccn1c1ccccc1OC)C(C)(C)C)Br)Br
• Title of publication: Preparation of New Buchwald-Type Secondary Phosphine Oxide Ligands and Applications in Suzuki−Miyaura Reactions
• Authors of publication: Hu, Dan-Fu; Weng, Chia-Ming; Hong, Fung-E
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1139
• a: 24.0912 ± 0.0012 Å
• b: 9.3608 ± 0.0004 Å
• c: 14.9969 ± 0.001 Å
• α: 90°
• β: 96.185 ± 0.005°
• γ: 90°
• Cell volume: 3362.3 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No