Information card for entry 7051311

Structure parameters

• Chemical name: [Ti{i-Pr2(CH2CH2CH2N)[9]aneN3}Cl(OTf)]
• Formula: C16 H32 Cl F3 N4 O3 S Ti
• Calculated formula: C16 H32 Cl F3 N4 O3 S Ti
• SMILES: [Ti]123([N]CCC[N]42CC[N]1(CC[N]3(CC4)C(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)Cl
• Title of publication: ansa-Linked titanium macrocycle–imido complexes
• Authors of publication: Male, Nigel A. H.; Skinner, Michael E. G.; Wilson, Paul J.; Mountford, Philip; Schröder, Martin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 575
• a: 9.284 ± 0.0006 Å
• b: 19.097 ± 0.002 Å
• c: 12.781 ± 0.0007 Å
• α: 90°
• β: 99.091 ± 0.004°
• γ: 90°
• Cell volume: 2237.6 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0359
• Goodness-of-fit parameter for significantly intense reflections: 1.17
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No