Information card for entry 4072463

Structure parameters

• Formula: C30 H51 N6 O3 Ti
• Calculated formula: C30 H51 N6 O3 Ti
• SMILES: [Ti]123(OC(C)(C)CN4C=CN(C=14)C(C)C)(OC(C)(C)CN1C=CN(C=21)C(C)C)OC(C)(C)CN1C=CN(C=31)C(C)C
• Title of publication: Titanium(III) Alkoxy-N-heterocyclic Carbenes and a Safe, Low-Cost Route to TiCl3(THF)3
• Authors of publication: Jones, Natalie A.; Liddle, Stephen T.; Wilson, Claire; Arnold, Polly L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 755
• a: 10.706 ± 0.002 Å
• b: 18.611 ± 0.003 Å
• c: 19.692 ± 0.003 Å
• α: 108.239 ± 0.002°
• β: 103.011 ± 0.003°
• γ: 104.461 ± 0.002°
• Cell volume: 3406.6 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No