Information card for entry 4074940

Structure parameters

• Formula: C9 H14 Cl2 O Ti
• Calculated formula: C9 H14 Cl2 O Ti
• SMILES: [Ti]12345(Cl)(Cl)([O](CC[c]61[cH]2[cH]3[cH]4[cH]56)C)C
• Title of publication: New Half-Sandwich Alkyl, Aryl, Aryloxide, and Propargyloxide Titanium(IV) Complexes Containing a Cyclopentadienyl Ligand with a Pendant Ether Substituent: Behavior and Influence in the Hydroamination of Alkynes of the Ether Group
• Authors of publication: Esteruelas, Miguel A.; López, Ana M.; Mateo, A. Concepción; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 6
• Pages of publication: 1448 - 1460
• a: 6.8794 ± 0.0006 Å
• b: 9.2704 ± 0.0008 Å
• c: 9.0919 ± 0.0008 Å
• α: 90°
• β: 109.061 ± 0.001°
• γ: 90°
• Cell volume: 548.04 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No