Information card for entry 7101594

Structure parameters

• Formula: C46 H72 B2 N14 Pd2 S6
• Calculated formula: C46 H72 B2 N14 Pd2 S6
• SMILES: [B]123[Pd]([S]=C4N2C=CN4C(C)(C)C)([S]=C2N1C=CN2C(C)(C)C)[S]=C1N([B]24[Pd]([S]=C5N2C=CN5C(C)(C)C)([S]=C2N4C=CN2C(C)(C)C)[S]=C2N3C=CN2C(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: 12.6473 ± 0.0006 Å
• b: 18.2555 ± 0.0009 Å
• c: 12.4059 ± 0.0006 Å
• α: 90°
• β: 101.625 ± 0.001°
• γ: 90°
• Cell volume: 2805.6 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 6
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No