Information card for entry 7021741

Structure parameters

• Formula: C19 H25 B Cu N4 P S2
• Calculated formula: C19 H25 B Cu N4 P S2
• SMILES: [Cu]12([H][BH](n3c(=[S]1)n(c1c3cccc1)C)n1c(=[S]2)n(c2c1cccc2)C)[P](C)(C)C
• 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: 15.943 ± 0.002 Å
• b: 8.8788 ± 0.0011 Å
• c: 16.066 ± 0.002 Å
• α: 90°
• β: 103.346 ± 0.002°
• γ: 90°
• Cell volume: 2212.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No