Information card for entry 4074788

Structure parameters

• Formula: C19 H38 Br N3 O2 Ti
• Calculated formula: C19 H38 Br N3 O2 Ti
• SMILES: Br[Ti]1(OC(C)C)(OC(C)C)N(CCN2C=1N(C=C2)C(C)(C)C)C(C)(C)C
• Title of publication: Titanium(IV) Alkoxy-N-heterocyclic Carbenes: Structural Preferences of Alkoxide and Bromide Adducts
• Authors of publication: Mungur, Shaheed A.; Blake, Alexander J.; Wilson, Claire; McMaster, Jonathan; Arnold, Polly L.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1861
• a: 16.539 ± 0.003 Å
• b: 27.592 ± 0.005 Å
• c: 10.484 ± 0.002 Å
• α: 90°
• β: 91.234 ± 0.003°
• γ: 90°
• Cell volume: 4783.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0843
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No