Information card for entry 7229601

Structure parameters

• Formula: C94 H88 F12 N2 O P6 Pd2 S4
• Calculated formula: C90 H78 F12 N2 P6 Pd2 S4
• SMILES: [Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C(S1)N(CCN(C1=[S][Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)S1)Cc1ccccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: From recovered metal waste to high-performance palladium catalysts
• Authors of publication: Jantan, Khairil Anuar; Kwok, Chuek Yee; Chan, Kuang Wen; Marchiò, Luciano; White, Andrew J. P.; Deplano, Paola; Serpe, Angela; Wilton-Ely, James
• Journal of publication: Green Chemistry
• Year of publication: 2017
• a: 33.0045 ± 0.0005 Å
• b: 10.85381 ± 0.00018 Å
• c: 26.7343 ± 0.0004 Å
• α: 90°
• β: 106.511 ± 0.0016°
• γ: 90°
• Cell volume: 9182 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No