Information card for entry 4112203

Structure parameters

• Common name: [Ti(NNMe3)(But-bpy)(dpma)]I
• Formula: C34 H50 Cl4 I N7 Ti
• Calculated formula: C34 H50 Cl4 I N7 Ti
• SMILES: [Ti]123(n4cccc4C[N]2(Cc2n1ccc2)C)(=N[N+](C)(C)C)[n]1c(cc(cc1)C(C)(C)C)c1[n]3ccc(c1)C(C)(C)C.[I-].ClCCl.ClCCl
• 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: 14.154 ± 0.003 Å
• b: 15.074 ± 0.004 Å
• c: 19.552 ± 0.005 Å
• α: 90°
• β: 97.375 ± 0.005°
• γ: 90°
• Cell volume: 4137.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1177
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.2504
• Weighted residual factors for all reflections included in the refinement: 0.2671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No