Information card for entry 1515127

Structure parameters

• Chemical name: Ti(NAr)(NHAr)2(py)2
• Formula: C46 H63 N5 Ti
• Calculated formula: C46 H63 N5 Ti
• SMILES: [Ti](=Nc1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)([n]1ccccc1)[n]1ccccc1
• 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: 9.6914 ± 0.0001 Å
• b: 12.1082 ± 0.0001 Å
• c: 22.0163 ± 0.0003 Å
• α: 80.771 ± 0.0004°
• β: 79.72 ± 0.0005°
• γ: 73.3185 ± 0.0005°
• Cell volume: 2418.67 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No