Information card for entry 7242483

Structure parameters

• Formula: C32 H42 Br2 Zr
• Calculated formula: C32 H42 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)CC)C)(Br)Br)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: 16.0449 ± 0.0001 Å
• b: 17.5436 ± 0.0001 Å
• c: 20.4435 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5754.54 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No