Information card for entry 7023953

Structure parameters

• Formula: C59 H48 Cl4 N12 O4 Ti2
• Calculated formula: C59 H48 Cl4 N12 O4 Ti2
• SMILES: c1(ccccc1)C.c12ccc(cc1n1[n](c3c(cccc3)n1)[Ti]1(Cl)(Cl)([n]3c4c(cccc4)nn3c3c(ccc(c3)C)O1)O2)C
• 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: 12.0351 ± 0.0005 Å
• b: 12.7717 ± 0.0006 Å
• c: 18.339 ± 0.0008 Å
• α: 103.316 ± 0.002°
• β: 93.616 ± 0.002°
• γ: 91.888 ± 0.002°
• Cell volume: 2734.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No