Information card for entry 4112202

Structure parameters

• Common name: Ti(NNMe2)(But-bpy)(dpma)
• Formula: C38 H51 N7 Ti
• Calculated formula: C38 H51 N7 Ti
• SMILES: [Ti]123(n4cccc4C[N]2(Cc2n1ccc2)C)(=NN(C)C)[n]1c(cc(cc1)C(C)(C)C)c1[n]3ccc(c1)C(C)(C)C.c1(ccccc1)C
• 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: 12.997 ± 0.011 Å
• b: 20.424 ± 0.017 Å
• c: 14.061 ± 0.012 Å
• α: 90°
• β: 102.151 ± 0.017°
• γ: 90°
• Cell volume: 3649 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0853
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No