Information card for entry 2007001

Structure parameters

• Chemical name: Chloro-tris(1,3-diphenyl-1,3-propanedionato)zirconium(IV)
• Formula: C45 H33 Cl O6 Zr
• Calculated formula: C45 H33 Cl O6 Zr
• SMILES: c1(ccccc1)C1=CC(=[O][Zr]23(Cl)(O1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)OC(=CC(=[O]3)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The Racemic <i>C</i>~3~-Symmetrical Propeller Structure of Chlorotris(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')zirconium(IV)
• Authors of publication: Janiak, Christoph; Scharmann, Tobias G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 210 - 212
• a: 14.818 ± 0.002 Å
• b: 14.818 ± 0.002 Å
• c: 29.903 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5686.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.065
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No