Information card for entry 4088990

Structure parameters

• Formula: C46 H114 B22 Li2 O8 P2 Pd
• Calculated formula: C45.996 H113.992 B22 Li2 O7.999 P2 Pd
• SMILES: [Pd]([P]([C]1234[BH]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[BH]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.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[O]1(CCCC1)[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 11.169 ± 0.003 Å
• b: 17.028 ± 0.004 Å
• c: 18.824 ± 0.004 Å
• α: 79.872 ± 0.004°
• β: 89.316 ± 0.004°
• γ: 83.876 ± 0.004°
• Cell volume: 3504.1 ± 1.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No