Information card for entry 7242486

Structure parameters

• Formula: C46 H56 Zr
• Calculated formula: C46 H56 Zr
• SMILES: [cH]12[c]3([c]4([c]56c(c(c(c([c]15[Zr]15782346([cH]2[c]1([c]5([c]18[c]72c(c(c(c1C)C)C)C)CC)C)(Cc1ccccc1)Cc1ccccc1)C)C)C)C)CC)C
• Title of publication: Synthesis of zirconocene complexes and their use in slurry-phase polymerisation of ethylene
• Authors of publication: Angpanitcharoen, Phakpoom; Lamb, Jessica V.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 11529 - 11535
• a: 14.3118 ± 0.0002 Å
• b: 13.6443 ± 0.0002 Å
• c: 20.5174 ± 0.0004 Å
• α: 90°
• β: 109.185 ± 0.002°
• γ: 90°
• Cell volume: 3784.01 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No