Information card for entry 4084026

Structure parameters

• Formula: C28 H38 Cl6 Zr2
• Calculated formula: C28 H38 Cl6 Zr2
• SMILES: [C@@H]1([c]23[c]4([c]5([c]6([c]2(C(=C1C)C)[Zr]13456(Cl)(Cl)[Cl][Zr]2345([c]67[c]2([c]3([c]4([c]57C(=C([C@@H]6C)C)C)C)C)C)(Cl)(Cl)[Cl]1)C)C)C)C
• Title of publication: Chiral Group 4 Cyclopentadienyl Complexes and Their Use in Polymerization of Lactide Monomers
• Authors of publication: Turner, Zoë R.; Buffet, Jean-Charles; O’Hare, Dermot
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 14
• Pages of publication: 3891
• a: 8.7978 ± 0.0001 Å
• b: 17.6135 ± 0.0003 Å
• c: 11.061 ± 0.0002 Å
• α: 90°
• β: 112.303 ± 0.001°
• γ: 90°
• Cell volume: 1585.79 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No