Information card for entry 1516126

Structure parameters

• Formula: C30 H40 I N3 O4 Zn
• Calculated formula: C30 H40 I N3 O4 Zn
• SMILES: c12c(cccc1C=[N]1c3c[n+](ccc3[N]3=Cc4cccc(c4O[Zn]13(O2)[OH]C)C(C)(C)C)C)C(C)(C)C.[I-].OC
• 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: 20.7881 ± 0.0008 Å
• b: 19.8405 ± 0.0008 Å
• c: 7.4304 ± 0.0003 Å
• α: 90°
• β: 97.665 ± 0.001°
• γ: 90°
• Cell volume: 3037.3 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No