Information card for entry 7711002

Structure parameters

• Chemical name: [Bis(η5-cyclopentadienyl)(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5-dithiolato)- titanium(IV)]
• Formula: C20 H19 N3 S2 Ti
• Calculated formula: C20 H19 N3 S2 Ti
• Title of publication: Synthesis and Coordination Behaviour of 1H-1,2,3-Triazole-4,5-Dithiolates
• Authors of publication: Schallenberg, David; Pardemann, Nils; Villinger, Alexander; Seidel, Wolfram Willy
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.7274 ± 0.0005 Å
• b: 8.8234 ± 0.0005 Å
• c: 14.3988 ± 0.0008 Å
• α: 99.292 ± 0.003°
• β: 102.649 ± 0.003°
• γ: 93.06 ± 0.003°
• Cell volume: 941.32 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No