Information card for entry 7021739

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 bis and tris(2-mercapto-1-methylbenzimidazolyl)hydroborato complexes: benzannulation promotes κ(3)-coordination.
• Authors of publication: Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11117 - 11127
• 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