Information card for entry 7035978

Structure parameters

• Chemical name: Ti
• Formula: C150 H156 N6 O12 Ti3
• Calculated formula: C150 H156 N6 O12 Ti3
• SMILES: c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C1(c2ccccc2)[C@@H]2CCC[N]32Cc2cc(cc(c2O[Ti]23(O[Ti]34([N]5([C@H](C(c6ccccc6)(c6ccccc6)O4)CCC5)Cc4cc(cc(c4O3)CN3CCC[C@H]3C(c3ccccc3)(c3ccccc3)O)C)O[Ti]34([N]5([C@H](C(c6ccccc6)(c6ccccc6)O4)CCC5)Cc4cc(cc(c4O3)CN3CCC[C@H]3C(c3ccccc3)(c3ccccc3)O)C)O2)O1)CN1CCC[C@H]1C(c1ccccc1)(c1ccccc1)O)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: 19.172 ± 0.003 Å
• b: 22.272 ± 0.003 Å
• c: 30.035 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12825 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No