Information card for entry 1516125

Structure parameters

• Formula: C31 H39 N5 O8 S2 Zn
• Calculated formula: C31 H39 N5 O8 S2 Zn
• Title of publication: Easily accessible bifunctional Zn(salpyr) catalysts for the formation of organic carbonates
• Authors of publication: Martín, C.; Whiteoak, C. J.; Martin, E.; Martínez Belmonte, M.; Escudero-Adán, E. C.; Kleij, A. W.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1615
• a: 21.5392 ± 0.0008 Å
• b: 14.9764 ± 0.0006 Å
• c: 11.0367 ± 0.0004 Å
• α: 90°
• β: 102.006 ± 0.001°
• γ: 90°
• Cell volume: 3482.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1171
• 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