Information card for entry 1515128

Structure parameters

• Chemical name: Ti(Me)(NAr)3{Li(py)}3
• Formula: C52 H69 Li3 N6 Ti
• Calculated formula: C52 H69 Li3 N6 Ti
• SMILES: [Ti]12([N]3([Li]([N]1([Li]([N]2([Li]3[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: The first group 4 metal bis(imido) and tris(imido) complexes
• Authors of publication: Schwarz, Andrew D.; Nielson, Alastair J.; Kaltsoyannis, Nikolas; Mountford, Philip
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 819
• a: 10.2991 ± 0.0007 Å
• b: 19.4178 ± 0.0012 Å
• c: 13.0747 ± 0.0009 Å
• α: 90°
• β: 101.982 ± 0.004°
• γ: 90°
• Cell volume: 2557.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No