Information card for entry 7226803

Structure parameters

• Formula: C28 H42 Cl6 N4 O6 Ti2
• Calculated formula: C28 H42 Cl6 N4 O6 Ti2
• SMILES: c1n2c(ccc1)=[N]1[Ti]3(OC(C2)(C)C)([O](C(C1)(C)C)[Ti]12([N](=c4ccccn4CC(C)(C)O1)CC([O]32)(C)C)=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Facile synthesis of a dimeric titanium(iv) complex with terminal TiO moieties and its application as a catalyst for the cycloaddition reaction of CO2to epoxides
• Authors of publication: Kim, Hyejin; Choi, Sung Ho; Ahn, Duseong; Kim, Yoseph; Ryu, Ji Yeon; Lee, Junseong; Kim, Youngjo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 100
• Pages of publication: 97800
• a: 9.597 ± 0.0003 Å
• b: 19.6755 ± 0.0006 Å
• c: 9.9008 ± 0.0003 Å
• α: 90°
• β: 105.588 ± 0.002°
• γ: 90°
• Cell volume: 1800.76 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No