Information card for entry 4077418

Structure parameters

• Formula: C30 H44 Cl2 O4 Zr
• Calculated formula: C30 H44 Cl2 O4 Zr
• SMILES: [Zr]1(Cl)(Cl)(Oc2c(cc(cc2C(C)(C)C)C)c2c(O1)c(cc(c2)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: 22.882 ± 0.011 Å
• b: 22.882 ± 0.011 Å
• c: 12.761 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6681 ± 6 ų
• Cell temperature: 235 K
• Ambient diffraction temperature: 235 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1747
• Weighted residual factors for significantly intense reflections: 0.1354
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No