Information card for entry 4325986

Structure parameters

• Formula: C46 H65 B13 F3 N O4 P2 Pd
• Calculated formula: C46 H65 B13 F3 N O4 P2 Pd
• SMILES: [Pd]12([P](c3c([N]2(B2Oc4c(O2)cccc4)c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)B1Oc2c(O1)cccc2.FC(F)(F)c1ccccc1.[BH]1234[BH]567[BH]89%10[BH]%1125[BH]251[BH]1%12%13[BH]%1442[BH]236[BH]378[BH]91([BH]%12%1423)[CH]%10%115%13
• Title of publication: Net Heterolytic Cleavage of B-H and B-B Bonds Across the N-Pd Bond in a Cationic (PNP)Pd Fragment
• Authors of publication: Yanjun Zhu; Chun-Hsing Chen; Claudia M. Fafard; Bruce M. Foxman; Oleg V. Ozerov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7980 - 7987
• a: 19.5684 ± 0.0008 Å
• b: 16.5154 ± 0.0007 Å
• c: 33.9184 ± 0.0013 Å
• α: 90°
• β: 95.642 ± 0.0018°
• γ: 90°
• Cell volume: 10908.6 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0609
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No