Information card for entry 7106075

Structure parameters

• Formula: C42 H52 B N6 O6 Re
• Calculated formula: C42 H52 B N6 O6 Re
• SMILES: C(#[O])[Re]12([O]=C3N([BH](N4C(N(C=C4)C(C)(C)C)=[O]1)N1C(N(C=C1)C(C)(C)C)=[O]2)C=CN3C(C)(C)C)(C#[O])C#[O].c1ccccc1.c1ccccc1.c1ccccc1
• 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: 16.131 ± 0.002 Å
• b: 16.131 ± 0.002 Å
• c: 9.6857 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2182.7 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No