Information card for entry 2230166

Structure parameters

• Chemical name: {2-[(η^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido- κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV)
• Formula: C29 H36 N4 Ti
• Calculated formula: C29 H36 N4 Ti
• SMILES: [Ti]12345(n6c(ncc6)C([c]61[cH]5[cH]4[cH]3[cH]26)(c1ccccc1)c1ccccc1)(N(CC)CC)N(CC)CC
• Title of publication: {2-[(η^5^-Cyclopentadienyl)diphenylmethyl]-1<i>H</i>-imidazolido-κ<i>N</i>}bis(<i>N</i>,<i>N</i>-diethylamido)titanium(IV)
• Authors of publication: Cai, Xianfeng; Xu, Yingying; Nie, Wanli; Borzov, Maxim V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m549 - m550
• a: 8.6495 ± 0.0006 Å
• b: 17.9486 ± 0.0012 Å
• c: 9.113 ± 0.0006 Å
• α: 90°
• β: 110.603 ± 0.001°
• γ: 90°
• Cell volume: 1324.27 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes