Information card for entry 7106073

Structure parameters

• Formula: C60 H68 B2 N12 Na2 O3 S6
• Calculated formula: C60 H68 B2 N12 Na2 O3 S6
• SMILES: [Na]1234([S]=C5N(C)c6ccccc56N[BH](N5C(=[S]1)N(c1c5cccc1)C)N1C(=[S]2)N(c2ccccc12)C)[O]1(CCCC1)[Na]12([S]=C5N(C)c6ccccc56N[BH](N5C(=[S]1)N(c1c5cccc1)C)N1C(=[S]2)N(c2ccccc12)C)([O]13CCCC1)[O]14CCCC1
• 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: 34.381 ± 0.013 Å
• b: 16.553 ± 0.006 Å
• c: 11.073 ± 0.004 Å
• α: 90°
• β: 96.783 ± 0.006°
• γ: 90°
• Cell volume: 6258 ± 4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No