Information card for entry 4112199

Structure parameters

• Common name: Ti(NPh)(dpma)(But-bpy)
• Formula: C37 H46 Cl4 N6 Ti
• Calculated formula: C37 H46 Cl4 N6 Ti
• SMILES: [Ti]123(n4cccc4C[N]2(Cc2n1ccc2)C)(=Nc1ccccc1)[n]1c(cc(cc1)C(C)(C)C)c1[n]3ccc(c1)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Titanium Hydrazido and Imido Complexes: Synthesis, Structure, Reactivity, and Relevance to Alkyne Hydroamination
• Authors of publication: Yahong Li; Yanhui Shi; Aaron L. Odom
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1794 - 1803
• a: 11.3047 ± 0.0018 Å
• b: 20.237 ± 0.003 Å
• c: 17.69 ± 0.003 Å
• α: 90°
• β: 107.978 ± 0.003°
• γ: 90°
• Cell volume: 3849.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.2901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No