Information card for entry 1551713

Structure parameters

• Formula: C50 H62 Cl6 O4 Zr2
• Calculated formula: C50 H62 Cl6 O4 Zr2
• Title of publication: Synthesis and Molecular Structure of Di(3,5-di-tert-butylcatecholato)-dicyclopentadienylzirconium(IV)
• Authors of publication: FLOGERAS, Jennifer C.; ALLAN, Christopher R.; VOGELS, Christopher M.; DECKEN, Andreas; WESTCOTT, Stephen A.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 45
• a: 16.198 ± 0.003 Å
• b: 17.01 ± 0.003 Å
• c: 21.6 ± 0.004 Å
• α: 102.476 ± 0.002°
• β: 111.983 ± 0.002°
• γ: 101.738 ± 0.003°
• Cell volume: 5115.8 ± 1.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No