Information card for entry 7055934

Structure parameters

• Formula: C34 H90 Cl10 N20 Ti
• Calculated formula: C34 H90 Cl10 N20 Ti
• SMILES: C(=[NH2+])(N(C)C)N(C)C.C(=[NH2+])(N(C)C)N(C)C.[NH2+]=C(N(C)C)N(C)C.C(#N)C.Cl[Ti](Cl)(Cl)(Cl)([Cl-])[Cl-].[Cl-].[Cl-].C(=[NH2+])(N(C)C)N(C)C.C(=[NH2+])(N(C)C)N(C)C.[NH2+]=C(N(C)C)N(C)C.C(#N)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: 8.6586 ± 0.0009 Å
• b: 13.0597 ± 0.0014 Å
• c: 14.2197 ± 0.0015 Å
• α: 82.059 ± 0.008°
• β: 76.615 ± 0.007°
• γ: 78.133 ± 0.007°
• Cell volume: 1523.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.226
• Weighted residual factors for all reflections included in the refinement: 0.2456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No