Information card for entry 7714451

Structure parameters

• Formula: C54 H44 Cl3 Fe N2
• Calculated formula: C54 H44 Cl3 Fe N2
• Title of publication: Efficient and Well-Controlled Ring Opening Polymerization of Biobased Ethylene Brassylate by α-Diimine FeCl3 Catalysts via a Coordination-Insertion Mechanism
• Authors of publication: Liu, Lijia; Zhang, Chunyu; Zhang, Xuequan; Liu, Heng; Wang, Feng
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.0615 ± 0.0002 Å
• b: 18.6688 ± 0.0006 Å
• c: 28.0754 ± 0.0006 Å
• α: 90°
• β: 92.536 ± 0.002°
• γ: 90°
• Cell volume: 4744.8 ± 0.2 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.1144
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.276
• Weighted residual factors for all reflections included in the refinement: 0.2994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No