Information card for entry 4081178

Structure parameters

• Formula: C10 H16 N O5 S2
• Calculated formula: C10 H16 N O5 S2
• Title of publication: Hydrogenation and Redox Isomerization of Allylic Alcohols Catalyzed by a New Water-Soluble Pd‒tetrahydrosalen Complex
• Authors of publication: Voronova, Krisztina; Purgel, Mihály; Udvardy, Antal; Bényei, Attila C.; Kathó, Ágnes; Joó, Ferenc
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4391
• a: 14.582 ± 0.001 Å
• b: 6.574 ± 0.001 Å
• c: 16.592 ± 0.002 Å
• α: 90°
• β: 124.073 ± 0.006°
• γ: 90°
• Cell volume: 1317.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2265
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No