Information card for entry 2017162

Structure parameters

• Chemical name: (<i>SR</i>)-{2-[(η^5^-cyclopentadienyl)(phenyl)methyl]-1<i>H</i>- imidazolyl-κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido- κ<i>N</i>)titanium(IV)
• Formula: C23 H32 N4 Ti
• Calculated formula: C23 H32 N4 Ti
• SMILES: [Ti]12345(n6c(ncc6)C([c]61[cH]5[cH]4[cH]3[cH]26)c1ccccc1)(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: 9.7472 ± 0.0015 Å
• b: 14.469 ± 0.002 Å
• c: 18.006 ± 0.003 Å
• α: 89.362 ± 0.002°
• β: 76.965 ± 0.002°
• γ: 72.161 ± 0.002°
• Cell volume: 2350.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes