Information card for entry 2011426

Structure parameters

• Formula: C7 H9 Br4 N Ti
• Calculated formula: C7 H9 Br4 N Ti
• SMILES: c1cc([n]([Ti](Br)(Br)(Br)Br)c(c1)C)C
• Title of publication: Tetrabromo(2,6-dimethylpyridine-<i>N</i>)titanium(IV), a twinned crystal structure
• Authors of publication: Hensen, Karl; Lemke, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1196 - 1197
• a: 11.6811 ± 0.0002 Å
• b: 9.8679 ± 0.0002 Å
• c: 11.13 ± 0.0002 Å
• α: 90°
• β: 93.482 ± 0.001°
• γ: 90°
• Cell volume: 1280.56 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes