Information card for entry 1559335

Structure parameters

• Formula: C59 H77 N2 Na O7
• Calculated formula: C59 H77 N2 Na O7
• SMILES: [Na]12([OH]C([C@H]3N(CCC3)Cc3c(O1)c(cc(c3)C)CN1[C@H](C([OH]2)(c2ccccc2)c2ccccc2)CCC1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Combining alkali metals and zinc to harness heterometallic cooperativity in cyclic ester ring-opening polymerisation
• Authors of publication: Gruszka, Weronika; Lykkeberg, Anna; Nichol, Gary S.; Shaver, Michael P.; Buchard, Antoine; Garden, Jennifer A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.8142 ± 0.0004 Å
• b: 9.8142 ± 0.0004 Å
• c: 54.0271 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5203.8 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No