Information card for entry 7101591

Structure parameters

• Formula: C50 H78 B2 N14 O4 Pd S6
• Calculated formula: C50 H78 B2 N14 O4 Pd S6
• SMILES: [B]1(OC(=O)C)(N2C(=[S][Pd]3([S]=C4N([B](OC(=O)C)(N5C(=[S]3)N(C=C5)C(C)(C)C)N3C(=S)N(C=C3)C(C)(C)C)C=CN4C(C)(C)C)[S]=C3N1C=CN3C(C)(C)C)N(C=C2)C(C)(C)C)N1C(=S)N(C=C1)C(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: 10.7707 ± 0.0005 Å
• b: 16.35 ± 0.0008 Å
• c: 18.0972 ± 0.0009 Å
• α: 90°
• β: 99.888 ± 0.001°
• γ: 90°
• Cell volume: 3139.6 ± 0.3 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 7
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No