Information card for entry 4324090

Structure parameters

• Common name: (N2N2)TiCl2
• Formula: C18 H32 Cl2 N4 O2 Ti
• Calculated formula: C18 H32 Cl2 N4 O2 Ti
• SMILES: [Ti]123(N(c4c(N1CCC[N]3(C)C)cc(OC)c(OC)c4)CCC[N]2(C)C)(Cl)Cl
• Title of publication: Steric and Electronic Consequences of Flexibility in a Tetradentate Redox-Active Ligand: Ti(IV) and Zr(IV) Complexes
• Authors of publication: Géza Szigethy; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 125 - 135
• a: 11.1199 ± 0.0006 Å
• b: 8.6895 ± 0.0004 Å
• c: 22.5886 ± 0.0011 Å
• α: 90°
• β: 103.127 ± 0.001°
• γ: 90°
• Cell volume: 2125.62 ± 0.18 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 6
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No