Information card for entry 1561026

Structure parameters

• Formula: C25 H32 Br Li Mg N2 O5
• Calculated formula: C25 H32 Br Li Mg N2 O5
• SMILES: C[O]1c2cccc3c2[O]2[Li]41([O]1c5c(C=[N]7CC(C[N](=C3)[Mg]217Br)(C)C)cccc5[O]4C)[O]1CCCC1
• 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: 12.3544 ± 0.0001 Å
• b: 10.9625 ± 0.0001 Å
• c: 19.5187 ± 0.0001 Å
• α: 90°
• β: 90.048 ± 0.001°
• γ: 90°
• Cell volume: 2643.52 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No