Information card for entry 7055933

Structure parameters

• Formula: C34 H68 Cl14 N6 O12 Ti3
• Calculated formula: C34 H68 Cl14 N6 O12 Ti3
• SMILES: C1(N(CC)CC)=[O][Ti]2(OC(=[O][Ti]34(O1)(OC(N(CC)CC)=[O][Ti](OC(N(CC)CC)=[O]3)([O]=C(N(CC)CC)O4)(Cl)(Cl)Cl)OC(=[O]2)N(CC)CC)N(CC)CC)(Cl)(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and structural characterization of mixed halide‒N,N-diethylcarbamates of group 4 metals, including a case of unusual tetrahydrofuran activation
• Authors of publication: Bortoluzzi, Marco; Bresciani, Giulio; Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1781
• a: 10.7343 ± 0.0006 Å
• b: 11.1683 ± 0.0006 Å
• c: 14.4997 ± 0.0012 Å
• α: 106.064 ± 0.005°
• β: 102.815 ± 0.005°
• γ: 104.401 ± 0.004°
• Cell volume: 1537.03 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0846
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No