Information card for entry 1561033

Structure parameters

• Formula: C29 H40 Cd I2 N2 O6 Zn
• Calculated formula: C29 H40 Cd I2 N2 O6 Zn
• SMILES: c12c3cccc1C=[N]1CC(C[N]4=Cc5cccc(c5[O]5[Zn]14([O]2[Cd]5([O]3C)(I)I)([O]1CCCC1)[O]1CCCC1)OC)(C)C
• 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: 10.1985 ± 0.0002 Å
• b: 10.9552 ± 0.0003 Å
• c: 15.6105 ± 0.0003 Å
• α: 86.416 ± 0.002°
• β: 87.592 ± 0.002°
• γ: 73.094 ± 0.002°
• Cell volume: 1664.95 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No