Information card for entry 7056711

Structure parameters

• Formula: C39 H35 Fe N6 O10
• Calculated formula: C39 H27 Fe N6 O10
• SMILES: c1c(C2=CC(c3ncccc3)=[O][Fe]34(O2)([O]=C(c2ccncc2)C=C(c2ncccc2)O3)[O]=C(c2ccncc2)C=C(c2ncccc2)O4)ccnc1.O.O.O.O
• Title of publication: Efficient ring-opening polymerization (ROP) of ɛ-caprolactone catalysed by isomeric pyridyl β-diketonate iron(lll) complexes
• Authors of publication: Lee, Sze-Ling; Hu, Fei-long; Shang, Xiu-Juan; Shi, Yi-Xiang; Tan, Ai Ling; Mizera, Jens; Clegg, Jack Kay; Zhang, Wen-Hua; Young, David James; Lang, Jian-Ping
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 14457 - 14465
• a: 16.0478 ± 0.0007 Å
• b: 16.0478 ± 0.0007 Å
• c: 8.2848 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1847.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No