Information card for entry 7031820

Structure parameters

• Formula: C38 H28 Cl2 Zr
• Calculated formula: C38 H28 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10(C(=C(c%11ccccc%11)c%11ccccc%11)[c]%115[cH]6[c]57cccc[c]85[cH]9%11)[cH]1[c]12[c]3(cccc1)[cH]4%10.c1ccccc1
• 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: 11.519 Å
• b: 23.219 Å
• c: 11.225 Å
• α: 90°
• β: 92.85°
• γ: 90°
• Cell volume: 2998.52 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No