Information card for entry 7009233

Structure parameters

• Formula: C13 H20 B N6 S2 Tl
• Calculated formula: C13 H20 B N6 S2 Tl
• SMILES: [Tl]1(C)(C)[S]=c2n(ccn2C)[BH](n2c(=[S]1)n(cc2)C)n1nccc1
• Title of publication: The synthesis and structural characterization of bis(mercaptoimidazolyl)(pyrazolyl)hydroborato and tris(mercaptoimidazolyl)hydroborato complexes of thallium(I) and thallium(III)
• Authors of publication: Kimblin, Clare; Bridgewater, Brian M.; Hascall, Tony; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1267
• a: 7.6486 ± 0.0004 Å
• b: 14.5166 ± 0.0007 Å
• c: 16.9156 ± 0.0008 Å
• α: 90°
• β: 101.822 ± 0.001°
• γ: 90°
• Cell volume: 1838.33 ± 0.16 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for all reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0557
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No