Information card for entry 7023954

Structure parameters

• Formula: C73 H64 N12 O4 Zr
• Calculated formula: C73 H64 N12 O4 Zr
• SMILES: c1cccc2c1[n]1n(c3cc(ccc3O[Zr]3451([n]1c6ccccc6nn1c1cc(ccc1O3)C)([n]1c3ccccc3nn1c1cc(ccc1O4)C)[n]1c3ccccc3nn1c1cc(ccc1O5)C)C)n2.c1ccccc1C.c1ccccc1C.c1ccccc1C
• Title of publication: Group iv complexes containing the benzotriazole phenoxide ligand as catalysts for the ring-opening polymerization of lactides, epoxides and as precatalysts for the polymerization of ethylene.
• Authors of publication: Pappuru, Sreenath; Chokkapu, Eswara Rao; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 46
• Pages of publication: 16412 - 16427
• a: 12.5037 ± 0.0004 Å
• b: 30.0814 ± 0.001 Å
• c: 17.0526 ± 0.0006 Å
• α: 90°
• β: 109.807 ± 0.002°
• γ: 90°
• Cell volume: 6034.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No