Information card for entry 7031819

Structure parameters

• Formula: C33 H24 Cl4 Ti
• Calculated formula: C33 H24 Cl4 Ti
• SMILES: [Ti]123456789(Cl)(Cl)[c]%10(C(=C(c%11ccccc%11)c%11ccccc%11)[c]%111[cH]2[c]13cccc[c]41[cH]5%11)[cH]6[c]17cccc[c]81[cH]9%10.ClCCl
• Title of publication: 1,1-Olefin-bridged bis-(2-indenyl) metallocenes of titanium and zirconium.
• Authors of publication: Morton, Jason G. M.; Al-Shammari, Haif; Sun, Yunshan; Zhu, Jiangtao; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13219 - 13231
• a: 10.1722 ± 0.0009 Å
• b: 10.6755 ± 0.001 Å
• c: 13.8213 ± 0.0011 Å
• α: 83.362 ± 0.004°
• β: 72.459 ± 0.004°
• γ: 72.561 ± 0.004°
• Cell volume: 1364.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No