Information card for entry 2008631

Structure parameters

• Formula: C14 H18 Cl4 N2 Ti
• Calculated formula: C14 H18 Cl4 N2 Ti
• SMILES: c1c(c(cc[n]1[Ti](Cl)([n]1cc(c(cc1)C)C)(Cl)(Cl)Cl)C)C
• Title of publication: Addition compounds of titanium tetrachloride with aromatic nitrogen bases
• Authors of publication: Hensen, Karl; Lemke, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 863 - 867
• a: 7.3215 ± 0.0001 Å
• b: 17.3709 ± 0.0002 Å
• c: 13.3435 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1697.04 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No