Information card for entry 7101593

Structure parameters

• Formula: C50 H78 B2 N14 O4 Pd S6
• Calculated formula: C50 H78 B2 N14 O4 Pd S6
• SMILES: [Pd]12([S]=C3N(C=CN3[B](OC(=O)C)(N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C)C(C)(C)C)[S]=C1N([B](OC(=O)C)(N3C(=[S]2)N(C=C3)C(C)(C)C)N2C(=S)N(C=C2)C(C)(C)C)C=CN1C(C)(C)C.C(#N)C.C(#N)C
• Title of publication: Palladium complexes with Pd‒>B dative bonds: Analysis of the bonding in the palladaboratrane compound [κ4-B(mimBut)3]Pd(PMe3)
• Authors of publication: G. Parkin; Keliang Pang.; Stephanie M. Quan
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 48
• a: 10.8342 ± 0.0004 Å
• b: 11.277 ± 0.0005 Å
• c: 13.6177 ± 0.0006 Å
• α: 93.867 ± 0.001°
• β: 92.84 ± 0.001°
• γ: 106.234 ± 0.001°
• Cell volume: 1589.73 ± 0.12 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No