Information card for entry 7056712

Structure parameters

• Formula: C39 H27 Fe N6 O6
• Calculated formula: C39 H27 Fe N6 O6
• 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
• a: 9.0163 ± 0.0006 Å
• b: 22.1308 ± 0.0013 Å
• c: 17.6843 ± 0.0011 Å
• α: 90°
• β: 91.643 ± 0.006°
• γ: 90°
• Cell volume: 3527.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No