Information card for entry 7715602

Structure parameters

• Formula: C19 H19 Cl N O5 Ta
• Calculated formula: C19 H19 Cl N O5 Ta
• SMILES: [Ta]123(Oc4ccc(Cl)cc4[N]3=C(C=C(O1)C)C)(Oc1ccccc1O2)OCC
• Title of publication: Synthesis and catalytic activity of single-site group V alkoxide complexes for the ring-opening polymerization of ε-caprolactone.
• Authors of publication: Peprah, Frank; Tarantola, Grace E.; Plaman, Alyson S.; Vu, Emily L.; Huynh, Alyssa B.; Durr, Christopher B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 7073 - 7080
• a: 15.1854 ± 0.0002 Å
• b: 7.6946 ± 0.0001 Å
• c: 16.3573 ± 0.0002 Å
• α: 90°
• β: 95.785 ± 0.001°
• γ: 90°
• Cell volume: 1901.54 ± 0.04 ų
• Cell temperature: 110.5 ± 0.9 K
• Ambient diffraction temperature: 110.5 ± 0.9 K
• Number of distinct elements: 6
• 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: 0.0186
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No