Information card for entry 4104265

Structure parameters

• Formula: C5 H5 Cl3 Ti
• Calculated formula: C5 H5 Cl3 Ti
• SMILES: [cH]12[cH]3[Ti]452([cH]1[cH]4[cH]35)(Cl)(Cl)Cl
• Title of publication: Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes
• Authors of publication: Aaron J. Rossini; Ryan W. Mills; Graham A. Briscoe; Erin L. Norton; Stephen J. Geier; Ivan Hung; Shaohui Zheng; Jochen Autschbach; Robert W. Schurko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3317 - 3330
• a: 6.589 ± 0.0018 Å
• b: 10.395 ± 0.003 Å
• c: 6.6896 ± 0.0019 Å
• α: 90°
• β: 115.963 ± 0.002°
• γ: 90°
• Cell volume: 411.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No