Information card for entry 7705038

Structure parameters

• Common name: (XbicH2)2Zr . 3 CHCl3 . C6H14
• Chemical name: Bis(9,9-dimethylxanthene-4,5-bis(4,6-di-tert-butylcatecholatoaldiminium))zirconium(IV) tri-chloroform mono-hexane solvate
• Formula: C99 H125 Cl9 N4 O10 Zr
• Calculated formula: C92 H110 Cl6 N4 O10 Zr
• Title of publication: Synthesis, dynamics and redox properties of eight-coordinate zirconium catecholate complexes.
• Authors of publication: Do, Thomas H.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 33
• Pages of publication: 11648 - 11656
• a: 35.0034 ± 0.0017 Å
• b: 15.2378 ± 0.0007 Å
• c: 24.6829 ± 0.0012 Å
• α: 90°
• β: 133.956 ± 0.0012°
• γ: 90°
• Cell volume: 9477.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No