Information card for entry 7035977

Structure parameters

• Chemical name: Zr
• Formula: C86 H88 N4 O6 Zr
• Calculated formula: C86 H88 N4 O6 Zr
• SMILES: C1CC[C@@H](C(c2ccccc2)(O)c2ccccc2)N1Cc1cc(cc2c1O[Zr]134([N]5(Cc6cc(cc(CN7CCC[C@H]7C(c7ccccc7)(O)c7ccccc7)c6O1)C)CCC[C@H]5C(O4)(c1ccccc1)c1ccccc1)[N]1(C2)CCC[C@H]1C(O3)(c1ccccc1)c1ccccc1)C
• Title of publication: Group 4 metal complexes of Trost's semi-crown ligand: synthesis, structural characterization and studies on the ring-opening polymerization of lactides and ε-caprolactone.
• Authors of publication: Rajashekhar, Bijja; Roymuhury, Sagnik K.; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 37
• Pages of publication: 16280 - 16293
• a: 16.9781 ± 0.0012 Å
• b: 20.6006 ± 0.001 Å
• c: 24.9765 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8735.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No