Information card for entry 7041078

Structure parameters

• Chemical name: tris(cyclopentadienyl)titanium(tert-butoxide)
• Formula: C19 H24 O Ti
• Calculated formula: C19 H24 O Ti
• SMILES: [Ti]12345678(OC(C)(C)C)(C9C=CC=C9)([cH]9[cH]1[cH]5[cH]8[cH]79)[cH]1[cH]2[cH]3[cH]6[cH]41
• Title of publication: Reaction environment and ligand lability in group 4 Cp2MXY (X, Y = Cl, OtBu) complexes.
• Authors of publication: Boyde, Nicholas C.; Rightmire, Nicholas R.; Bierschenk, Eric J.; Steelman, Grant W.; Hanusa, Timothy P.; Brennessel, William W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 46
• Pages of publication: 18635 - 18642
• a: 19.4641 ± 0.0002 Å
• b: 19.4641 ± 0.0002 Å
• c: 8.58573 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3252.71 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No