Information card for entry 4076102

Structure parameters

• Formula: C13 H13 Cl2 N Ti
• Calculated formula: C13 H13 Cl2 N Ti
• SMILES: [Ti]12345(Cl)(Cl)N(C([c]61[cH]2[cH]3[cH]4[cH]56)C)c1ccccc1
• Title of publication: Synthesis, Structural Features, and Formation of Organometallic Derivates of C1-Bridged Cp/Amido Titanium and Zirconium “CpCN-Constrained Geometry” Systems
• Authors of publication: Wang, Cun; Erker, Gerhard; Kehr, Gerald; Wedeking, Katrin; Fröhlich, Roland
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 20
• Pages of publication: 4760
• a: 12.527 ± 0.001 Å
• b: 13.747 ± 0.001 Å
• c: 15.721 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2707.3 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No