Information card for entry 7106071

Structure parameters

• Formula: C42 H68 B2 N12 Na2 O6
• Calculated formula: C42 H68 B2 N12 Na2 O6
• SMILES: [Na]123[O]=C4N(C=CN4C(C)(C)C)[BH](N4C(=[O]5)N(C=C4)C(C)(C)C)N4C(N(C=C4)C(C)(C)C)=[O]2[Na]52[O]=C4N(C=CN4C(C)(C)C)[BH](N4C(=[O]1)N(C=C4)C(C)(C)C)N1C(N(C=C1)C(C)(C)C)=[O]23
• 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: 10.357 ± 0.003 Å
• b: 10.9 ± 0.003 Å
• c: 12.135 ± 0.004 Å
• α: 104.306 ± 0.005°
• β: 92.511 ± 0.005°
• γ: 108.015 ± 0.005°
• Cell volume: 1251.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1517
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No