Information card for entry 4077419

Structure parameters

• Formula: C42 H44 O2 Zr
• Calculated formula: C42 H44 O2 Zr
• SMILES: [Zr]123456789%10(Oc%11c(cc(cc%11C(C)(C)C)C)c%11c(c(cc(c%11)C)C(C)(C)C)O1)[c]1([cH]2[cH]3[c]24cccc[c]512)CC[c]16[c]2%10[c]9([cH]8[cH]71)cccc2
• 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: 10.235 ± 0.004 Å
• b: 13.165 ± 0.008 Å
• c: 13.911 ± 0.006 Å
• α: 69.82 ± 0.05°
• β: 78.45 ± 0.03°
• γ: 87.35 ± 0.03°
• Cell volume: 1723.2 ± 1.6 ų
• Cell temperature: 252 K
• Ambient diffraction temperature: 252 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.0967
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No