Information card for entry 4072645

Structure parameters

• Formula: C13 H16 Cl2 O Ti
• Calculated formula: C13 H16 Cl2 O Ti
• SMILES: [Ti]12345(Cl)(Cl)([O](CC[c]61[cH]2[cH]3[c]14cccc[c]561)C)C
• Title of publication: Preparation and X-ray Structures of Alkyl−Titanium(IV) Complexes Stabilized by Indenyl Ligands with a Pendant Ether or Amine Substituent and Their Use in the Catalytic Hydroamination of Alkynes
• Authors of publication: Buil, María L.; Esteruelas, Miguel A.; López, Ana M.; Mateo, A. Concepción; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 554
• a: 8.7267 ± 0.001 Å
• b: 9.918 ± 0.0011 Å
• c: 15.7027 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No