Information card for entry 4072700

Structure parameters

• Formula: C8 H12 Cl3 N Ti
• Calculated formula: C8 H12 Cl3 N Ti
• SMILES: [Ti]123(Cl)(Cl)(Cl)[N]4([C@H]5C1[CH]2=[CH]3[C@@H]4CC5)C.[Ti]123(Cl)(Cl)(Cl)[N]4([C@@H]5C1[CH]2=[CH]3[C@H]4CC5)C
• Title of publication: Efficient Direct Synthesis of Tropidinyl Titanium and Zirconium Complexes by Allylic CH-Activation of 8-Methyl-8-azabicyclo[3.2.1]oct-2-ene (Tropidine)
• Authors of publication: Tamm, Matthias; Kunst, Andreas; Stadler, Michael; Herdtweck, Eberhardt
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 761
• a: 7.0547 ± 0.0001 Å
• b: 21.9532 ± 0.0003 Å
• c: 7.6005 ± 0.0001 Å
• α: 90°
• β: 109.554 ± 0.0007°
• γ: 90°
• Cell volume: 1109.23 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No