Information card for entry 4088991

Structure parameters

• Formula: C16 H50 B20 P2 Pd
• Calculated formula: C16 H50 B20 P2 Pd
• SMILES: [Pd]([P]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)(C(C)C)C(C)C)[P]([C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)(C(C)C)C(C)C
• Title of publication: Changing the Charge: Electrostatic Effects in Pd-Catalyzed Cross-Coupling
• Authors of publication: Chan, Allen L.; Estrada, Jess; Kefalidis, Christos E.; Lavallo, Vincent
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3257
• a: 13.7415 ± 0.001 Å
• b: 22.9967 ± 0.0017 Å
• c: 41.383 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13077.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No