Information card for entry 1560605

Structure parameters

• Formula: C44 H49 Cl2 Na O6
• Calculated formula: C44 H49 Cl2 Na O6
• SMILES: [Na]1234(Oc5c(cc(cc5C(c5ccccc5)c5ccccc5)C)C(c5ccccc5)c5ccccc5)[O]5CC[O]1CC[O]3CC[O]4CC[O]2CC5.ClCCl
• Title of publication: Sodium complexes bearing cavity-like conformations: a highly active and well-controlled catalytic system for macrolactone homo- and copolymerization
• Authors of publication: Wang, Xinya; Wang, Xiaohua; Zhen, Nuo; Gu, Jin; Zhang, Hao; Dong, Bo; Wang, Feng; Liu, Heng
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 1957 - 1966
• a: 9.6802 ± 0.0007 Å
• b: 11.1157 ± 0.0008 Å
• c: 19.9995 ± 0.0015 Å
• α: 74.62 ± 0.001°
• β: 88.918 ± 0.001°
• γ: 78.973 ± 0.002°
• Cell volume: 2035.5 ± 0.3 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No