Information card for entry 7025702

Structure parameters

• Formula: C86 H112 N4 O4 Zr
• Calculated formula: C86 H112 N4 O4 Zr
• SMILES: c12c(cc(cc1C=[N](c1c(cccc1C(C)C)C(C)C)[Zr]1([N](c3c(cccc3C(C)C)C(C)C)=Cc3cc(cc(c3O1)/C=N/c1c(cccc1C(C)C)C(C)C)C)(O2)(OC(C)C)OC(C)C)C)/C=N/c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1c(cccc1)C
• Title of publication: Bis(imino)phenoxide complexes of zirconium: synthesis, structural characterization and solvent-free ring-opening polymerization of cyclic esters and lactides
• Authors of publication: Saha, Tanmoy Kumar; Rajashekhar, Bijja; Gowda, Ravikumar R.; Ramkumar, Venkatachalam; Chakraborty, Debashis
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 21
• Pages of publication: 5091
• a: 16.3135 ± 0.0004 Å
• b: 27.1846 ± 0.0007 Å
• c: 19.8699 ± 0.0006 Å
• α: 90°
• β: 112.299 ± 0.001°
• γ: 90°
• Cell volume: 8152.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2079
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2454
• Weighted residual factors for all reflections included in the refinement: 0.3224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No