Information card for entry 7106068

Structure parameters

• Formula: C35 H33 B Cl2 N6 O3 Zr
• Calculated formula: C35 H33 B Cl2 N6 O3 Zr
• SMILES: [Zr]123456(Cl)(Cl)([O]=c7n(C)c8c(n7[BH](n7c(n(C)c9c7cccc9)=[O]1)n1c(n(C)c7c1cccc7)=[O]2)cccc8)[cH]1[cH]6[cH]5[cH]4[cH]31.c1ccccc1
• 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: 10.0122 ± 0.0017 Å
• b: 12.326 ± 0.002 Å
• c: 15.991 ± 0.003 Å
• α: 69.229 ± 0.002°
• β: 72.82 ± 0.002°
• γ: 71.988 ± 0.002°
• Cell volume: 1716.1 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0922
• 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