Information card for entry 7106064

Structure parameters

• Formula: C33 H28 B N6 O3 Re S3
• Calculated formula: C33 H28 B N6 O3 Re S3
• SMILES: [Re]12([S]=c3n([BH](n4c(=[S]1)n(C)c1c4cccc1)n1c(=[S]2)n(C)c2c1cccc2)c1c(n3C)cccc1)(C#[O])(C#[O])C#[O].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: 16.147 ± 0.003 Å
• b: 10.51 ± 0.002 Å
• c: 19.719 ± 0.004 Å
• α: 90°
• β: 93.087 ± 0.003°
• γ: 90°
• Cell volume: 3341.6 ± 1.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No