Information card for entry 1561030

Structure parameters

• Formula: C42 H48 N4 O8 Zn2
• Calculated formula: C42 H48 N4 O8 Zn2
• SMILES: COc1cccc2c1[O]1[Zn]34([N](=C2)CC(C)(C)C[N]3=Cc2cccc(OC)c2O4)[O]2c3c(cccc3C=[N]3CC(C)(C)C[N]4=Cc5cccc(OC)c5O[Zn]1234)OC
• Title of publication: Heterodinuclear catalysts Zn(ii)/M and Mg(ii)/M, where M = Na(i), Ca(ii) or Cd(ii), for phthalic anhydride/cyclohexene oxide ring opening copolymerisation
• Authors of publication: Deacy, Arron C.; Durr, Christopher B.; Kerr, Ryan W. F.; Williams, Charlotte K.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3109 - 3118
• a: 10.7086 ± 0.0001 Å
• b: 20.5174 ± 0.0002 Å
• c: 8.9876 ± 0.0001 Å
• α: 90°
• β: 98.462 ± 0.001°
• γ: 90°
• Cell volume: 1953.19 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0322
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No