Information card for entry 1502998

Structure parameters

• Formula: C39 H54 F12 Mo3 P2 Pd S4
• Calculated formula: C39 H54 F12 Mo3 P2 Pd S4
• SMILES: [Mo]12345678([Mo]9%10%11%12%13%14%15([Mo]%16%17%18%19%201([S]4[Pd]14([S]3%11)([S]%12%18)[CH](=[CH]1C4)c1ccccc1)([S]5%13)[c]1([c]%16([c]%17([c]%19([c]%201C)C)C)C)C)[c]1([c]%14([c]%15([c]9([c]%101C)C)C)C)C)[c]1([c]6([c]7([c]8([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly efficient and regioselective allylation with allylic alcohols catalyzed by [Mo(3)S(4)Pd(eta(3)-allyl)] clusters.
• Authors of publication: Tao, Yinsong; Wang, Bo; Wang, Baomin; Qu, Lihong; Qu, Jingping
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2726 - 2729
• a: 11.4328 ± 0.0006 Å
• b: 21.3073 ± 0.0011 Å
• c: 20.1076 ± 0.001 Å
• α: 90°
• β: 95.32 ± 0.003°
• γ: 90°
• Cell volume: 4877.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No