Information card for entry 7106077

Structure parameters

• Formula: C25 H23 B Cl6 N6 O3 Zr
• Calculated formula: C25 H23 B Cl6 N6 O3 Zr
• SMILES: [Zr]12([O]=c3n([BH](n4c(=[O]1)n(c1ccccc41)C)n1c(=[O]2)n(c2ccccc12)C)c1c(n3C)cccc1)(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of Tris(2-oxo-1-t-butylimidazolyl) and Tris(2-oxo-1-methylbenzimidazolyl) hydroborato Complexes: A New Class of Tripodal Oxygen Donor Ligand
• Authors of publication: Ahmed Al-Harbi; Wesley Sattler; Aaron Sattler; Gerard Parkin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3123
• a: 15.611 ± 0.003 Å
• b: 12.966 ± 0.003 Å
• c: 15.764 ± 0.004 Å
• α: 90°
• β: 103.384 ± 0.004°
• γ: 90°
• Cell volume: 3104.2 ± 1.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No