Information card for entry 1518945

Structure parameters

• Formula: C14 H15 Cl O2 Ti
• Calculated formula: C14 H15 Cl O2 Ti
• SMILES: [Ti]123456789(Cl)(OC(=O)C([c]%101[cH]2[cH]3[cH]4[cH]5%10)(C)C)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Ether-Substituted Group 4 Metallocene Complexes: Cytostatic Effects and Applications in Ethylene Polymerization
• Authors of publication: Ceballos-Torres, Jesús; Prashar, Sanjiv; Fajardo, Mariano; Chicca, Andrea; Gertsch, Jürg; Pinar, Ana B.; Gómez-Ruiz, Santiago
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2522
• a: 6.5 ± 0.0002 Å
• b: 14.86 ± 0.0005 Å
• c: 13.979 ± 0.0005 Å
• α: 90°
• β: 101.328 ± 0.004°
• γ: 90°
• Cell volume: 1323.93 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1011
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No