Information card for entry 4074943

Structure parameters

• Formula: C23 H34 Cl2 O2 Ti
• Calculated formula: C23 H34 Cl2 O2 Ti
• SMILES: [Ti]1234(Cl)(Cl)(Oc5c(C(C)(C)C)cc(C)cc5C(C)(C)C)[c]5([cH]4[cH]3[cH]2[cH]15)CCOC
• 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: 20.191 ± 0.004 Å
• b: 10.3853 ± 0.0017 Å
• c: 11.541 ± 0.002 Å
• α: 90°
• β: 100.225 ± 0.003°
• γ: 90°
• Cell volume: 2381.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No