Information card for entry 4066647

Structure parameters

• Formula: C30 H31 B N7 P Pd S
• Calculated formula: C30 H31 B N7 P Pd S
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2n([BH](n3[n]1ccc3)n1nccc1)ccc2)C(=S)N(C)C
• Title of publication: Thiocarbarmoyl-Assisted Formation of a New Type of α- and β-Isomer Paddlewheel Pd24+Compounds. Synthesis, Characterization, and Crystal Structures of [Pd(η1-SCNMe2)(η2-Tp)(PPh3)], [Pd2(μ-Hdppa)2(μ-SCNMe2)2][Cl]2, [Pd2(μ-dppa)2(μ-SCNMe2)2], and [Pd{η2-S2P(OEt)2}]2(μ-dppa)(μ-SCNMe2)
• Authors of publication: Yih, Kuang-Hway; Lee, Gene-Hsiang
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3397
• a: 10.7281 ± 0.0006 Å
• b: 16.3202 ± 0.0008 Å
• c: 18.6763 ± 0.001 Å
• α: 82.16 ± 0.001°
• β: 75.075 ± 0.001°
• γ: 80.182 ± 0.001°
• Cell volume: 3098.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No