Information card for entry 7242487

Structure parameters

• Formula: C30 H38 Br2 Zr
• Calculated formula: C30 H38 Br2 Zr
• SMILES: [cH]12[c]3([c]4([c]56[c]1(c(c(c(c5C)C)C)C)[Zr]15782346([cH]2[c]1([c]5([c]18c(c(c(c([c]721)C)C)C)C)C)C)(Br)Br)C)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: 12.4928 ± 0.0001 Å
• b: 14.8315 ± 0.0001 Å
• c: 14.5898 ± 0.0001 Å
• α: 90°
• β: 98.31°
• γ: 90°
• Cell volume: 2674.92 ± 0.03 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No