Information card for entry 7706872

Structure parameters

• Formula: C38 H52 O2 Zr
• Calculated formula: C38 H52 O2 Zr
• SMILES: C[c]12[c]3([c]4([c]56[c]7([c]8([c]9([c]15[Zr]2346789(Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C)C)C)C)C)C
• Title of publication: Ring-opening polymerisation of l- and rac-lactide using group 4 permethylpentalene aryloxides and alkoxides.
• Authors of publication: Turner, Zoë R; Lamb, Jessica V.; Robinson, Thomas P.; Mandal, Dipa; Buffet, Jean-Charles; O Hare, Dermot
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 14
• Pages of publication: 4805 - 4818
• a: 15.5176 ± 0.0002 Å
• b: 10.4812 ± 0.0001 Å
• c: 21.7454 ± 0.0002 Å
• α: 90°
• β: 106.515 ± 0.001°
• γ: 90°
• Cell volume: 3390.83 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No