Information card for entry 4516071

Structure parameters

• Formula: C14 H19 Cl O Ti
• Calculated formula: C14 H19 Cl O Ti
• SMILES: [Ti]12345678(Cl)(OC(C)(C)C)([cH]9[cH]8[cH]3[cH]7[cH]19)[cH]1[cH]6[cH]4[cH]2[cH]51
• Title of publication: Multicomponent Mechanochemical Synthesis of Cyclopentadienyl Titanium <i>tert</i>-Butoxy Halides, Cp _<i>x</i> TiX _<i>y</i> (O ^<i>t</i> Bu)_{4-(<i>x</i>+<i>y</i>)} (<i>x</i>, <i>y</i> = 1, 2; X = Cl, Br).
• Authors of publication: Boyde, Nicholas C.; Steelman, Grant W.; Hanusa, Timothy P.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 8149 - 8159
• a: 15.01162 ± 0.00013 Å
• b: 11.84446 ± 0.00011 Å
• c: 15.51368 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2758.4 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No