Information card for entry 7054841

Structure parameters

• Formula: C21 H32 Cl4 N2 O2 Zr
• Calculated formula: C21 H34 Cl4 N2 O2 Zr
• SMILES: [NH+]1(CCOCC1)Cc1c(O[Zr]([N]#CC)(Cl)(Cl)(Cl)Cl)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Zwitterionic group 4 aminophenolate catalysts for the polymerization of lactides and ethylene
• Authors of publication: Roymuhury, Sagnik K.; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5218
• a: 21.5507 ± 0.0013 Å
• b: 11.4122 ± 0.0006 Å
• c: 10.7699 ± 0.0006 Å
• α: 90°
• β: 95.411 ± 0.002°
• γ: 90°
• Cell volume: 2637 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No