Information card for entry 7106065

Structure parameters

• Formula: C27 H22 B N6 O6 Re
• Calculated formula: C27 H22 B N6 O6 Re
• SMILES: [BH]12N3c4ccccc4N(C3=[O][Re](C#[O])([O]=C3N1c1ccccc1N3C)([O]=C1N2c2ccccc2N1C)(C#[O])C#[O])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: 15.5893 ± 0.0014 Å
• b: 15.5893 ± 0.0014 Å
• c: 19.0929 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4018.4 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No