Information card for entry 4077420

Structure parameters

• Formula: C36 H56 Cl2 O4 Zr
• Calculated formula: C36 H56 Cl2 O4 Zr
• SMILES: [Zr]1(Cl)(Cl)(Oc2c(cc(cc2c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)[O]1CCCC1
• Title of publication: Racemo-Selective Synthesis ofansa-Zirconocene Derivates from Zirconium Biphenolate Complexes
• Authors of publication: Damrau, Hans-Robert H.; Royo, Eva; Obert, Stephan; Schaper, Frank; Weeber, Armin; Brintzinger, Hans-Herbert
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 25
• Pages of publication: 5258
• a: 13.504 ± 0.003 Å
• b: 15.494 ± 0.003 Å
• c: 18.227 ± 0.002 Å
• α: 90°
• β: 98.034 ± 0.011°
• γ: 90°
• Cell volume: 3776.2 ± 1.2 ų
• Cell temperature: 243 K
• Ambient diffraction temperature: 243 K
• Number of distinct elements: 5
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.1366
• Weighted residual factors for significantly intense reflections: 0.1177
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No