Information card for entry 7106070

Structure parameters

• Formula: C30 H36 B N6 Na O6
• Calculated formula: C30 H36 B N6 Na O6
• SMILES: [Na]1234([O](CC[O]1CC[O]2C)C)[O]=C1N(C)c2c(N1[BH](N1C(=[O]3)N(C)c3c1cccc3)N1C(=[O]4)N(C)c3c1cccc3)cccc2
• 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: 13.7551 ± 0.0009 Å
• b: 14.9081 ± 0.001 Å
• c: 15.2676 ± 0.001 Å
• α: 82.323 ± 0.001°
• β: 89.771 ± 0.001°
• γ: 81.621 ± 0.001°
• Cell volume: 3069.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No