Information card for entry 7031115

Structure parameters

• Formula: C28 H28 Cl2 Zr
• Calculated formula: C28 H28 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([c]1([cH]2[cH]3[c]4%10C)C)[C@@H](c1ccccc1)[C@@H](c1ccccc1)[c]15[c]9([cH]8[cH]7[c]61C)C
• Title of publication: Preparation of ansa-metallocenes for production of poly(α-olefin) lubricants.
• Authors of publication: Park, Ji Hae; Jang, Young Eun; Jeon, Jong Yeob; Go, Min Jeong; Lee, Junseong; Kim, Sung Kwan; Lee, Sang-Ick; Lee, Bun Yeoul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10132 - 10138
• a: 8.4087 ± 0.0004 Å
• b: 15.1721 ± 0.0007 Å
• c: 18.6015 ± 0.0008 Å
• α: 90°
• β: 99.145 ± 0.003°
• γ: 90°
• Cell volume: 2342.97 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1247
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No