Information card for entry 4302246

Structure parameters

• Formula: C13 H18 Cl2 N2 Ti
• Calculated formula: C13 H18 Cl2 N2 Ti
• SMILES: [Ti]12345(Cl)(Cl)(n6[n]1ccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Synthesis and Structural Analysis of Half-Titanocenes Containing η2-Pyrazolato Ligands, and Their Use in Catalysis for Ethylene Polymerization
• Authors of publication: Irfan Saeed; Shohei Katao; Kotohiro Nomura
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5011 - 5020
• a: 6.8153 ± 0.0003 Å
• b: 16.1063 ± 0.0006 Å
• c: 13.2599 ± 0.0005 Å
• α: 90°
• β: 91.7347 ± 0.0012°
• γ: 90°
• Cell volume: 1454.86 ± 0.1 ų
• Cell temperature: 193.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No