Information card for entry 7106067

Structure parameters

• Formula: C39 H52 B Cl3 N6 O3 Zr
• Calculated formula: C21 H34 B Cl3 N6 O3 Zr
• SMILES: [BH]12N3C(=[O][Zr]([O]=C4N1C=CN4C(C)(C)C)([O]=C1N2C=CN1C(C)(C)C)(Cl)(Cl)Cl)N(C=C3)C(C)(C)C
• 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: 16.242 ± 0.002 Å
• b: 16.242 ± 0.002 Å
• c: 9.4661 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2162.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No