Information card for entry 4306436

Structure parameters

• Common name: (OPy)2TiCl2
• Formula: C12 H12 Cl2 N2 O2 Ti
• Calculated formula: C12 H12 Cl2 N2 O2 Ti
• SMILES: [Ti]12(Cl)(Cl)([n]3c(CO1)cccc3)[n]1c(CO2)cccc1
• Title of publication: Stepwise Modification of Titanium Alkoxy Chloride Compounds by Pyridine Carbinol
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez; Robin M. Sewell; Todd M. Alam; Sarah K. McIntyre
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10708 - 10717
• a: 8.3354 ± 0.0015 Å
• b: 13.535 ± 0.002 Å
• c: 12.18 ± 0.002 Å
• α: 90°
• β: 90.74 ± 0.003°
• γ: 90°
• Cell volume: 1374 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No