Information card for entry 4060068

Structure parameters

• Formula: C51 H38 B F15 Zr
• Calculated formula: C51 H38 B F15 Zr
• SMILES: [Zr]123456789([c]%10([cH]1[cH]2[c]13[c]4%10cccc1)C(C)(C)[c]15[cH]6[cH]7[cH]8[cH]91)C.C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1C.c1ccc(cc1)C
• Title of publication: Propene Polymerization Using ansa-Metallocenium Ions: Excess Activator Effects on Polymerization Activity and Polymer Microstructure
• Authors of publication: Abdulaziz Al-Humydi; Jered C. Garrison; Wiley J. Youngs; Scott Collins
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Pages of publication: 193 - 196
• a: 13.9741 ± 0.0011 Å
• b: 14.7942 ± 0.0011 Å
• c: 21.7661 ± 0.0017 Å
• α: 90°
• β: 107.511 ± 0.001°
• γ: 90°
• Cell volume: 4291.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No