Information card for entry 1515129

Structure parameters

• Chemical name: Ti(NAr)2(NHAr)2{Li(py)}2
• Formula: C57.5 H82.5 Li2 N5.5 O0.5 Ti
• Calculated formula: C57.5 H82.5 Li2 N5.5 O0.5 Ti
• SMILES: [Ti]12(N([Li](N1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)[NH]([Li]([NH]2c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C.[Ti]12(N([Li](N1c1c(cccc1C(C)C)C(C)C)[O](CC)CC)c1c(cccc1C(C)C)C(C)C)[NH]([Li]([NH]2c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(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: 18.4575 ± 0.0002 Å
• b: 16.9731 ± 0.0002 Å
• c: 17.726 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5553.22 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No