Information card for entry 2017161

Structure parameters

• Chemical name: {2-[2-(η^5^-cyclopentadienyl)-2-methylpropyl]-1<i>H</i>-imidazolyl- κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido-κ<i>N</i>)titanium(IV)
• Formula: C20 H34 N4 Ti
• Calculated formula: C20 H34 N4 Ti
• SMILES: [Ti]12345(n6c(ncc6)CC(C)(C)[c]61[cH]2[cH]3[cH]4[cH]56)(N(CC)CC)N(CC)CC
• Title of publication: Two 18ē Ti^IV^ η^5^-Cp-tris(<i>sec</i>-amido)-type complexes derived from 1<i>H</i>-imidazol-2-yl side-chain functionalized cyclopentadienes
• Authors of publication: Wang, Xiaowu; Nie, Wanli; Ge, Fang; Borzov, Maxim V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: m255 - m259
• a: 13.729 ± 0.003 Å
• b: 14.829 ± 0.003 Å
• c: 10.679 ± 0.002 Å
• α: 90°
• β: 92.749 ± 0.003°
• γ: 90°
• Cell volume: 2171.6 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes