Information card for entry 7101592

Structure parameters

• Formula: C30 H48 B N6 P Pd S3
• Calculated formula: C30 H48 B N6 P Pd S3
• SMILES: [Pd]123([S]=c4n([B]3(n3c(=[S]1)n(cc3)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn4C(C)(C)C)[P](C)(C)C.c1ccccc1
• 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: 13.5495 ± 0.0014 Å
• b: 13.3193 ± 0.0013 Å
• c: 21.005 ± 0.002 Å
• α: 90°
• β: 108.513 ± 0.002°
• γ: 90°
• Cell volume: 3594.6 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2375
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No