Information card for entry 4516074

Structure parameters

• Formula: C12 H15 Cl O Ti
• Calculated formula: C12 H15 Cl O Ti
• SMILES: [Ti]12345678(Cl)(OCC)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.9901 ± 0.0004 Å
• b: 17.6571 ± 0.0009 Å
• c: 7.9779 ± 0.0004 Å
• α: 90°
• β: 90.444 ± 0.005°
• γ: 90°
• Cell volume: 1125.5 ± 0.1 ų
• Cell temperature: 100 ± 0.19 K
• Ambient diffraction temperature: 100 ± 0.19 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No