Information card for entry 4327038

Structure parameters

• Chemical name: Ti(NOtBu)Cl2(py)3
• Formula: C19 H24 Cl2 N4 O Ti
• Calculated formula: C19 H24 Cl2 N4 O Ti
• SMILES: [Ti](=NOC(C)(C)C)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(Cl)Cl
• Title of publication: Titanium tert-Butoxyimido Compounds
• Authors of publication: Andrew D. Schwarz; Ainara Nova; Eric Clot; Philip Mountford
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12155 - 12171
• a: 8.7962 ± 0.0001 Å
• b: 21.8932 ± 0.0003 Å
• c: 11.4868 ± 0.0002 Å
• α: 90°
• β: 97.1358 ± 0.0006°
• γ: 90°
• Cell volume: 2194.96 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.0307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No