Information card for entry 7009231

Structure parameters

• Formula: C12 H17 B N6 S2 Zn
• Calculated formula: C12 H17 B N6 S2 Zn
• SMILES: [Zn]12([S]=c3n(ccn3C)[BH](n3c(=[S]1)n(cc3)C)n1[n]2ccc1)C
• 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: 14.6828 ± 0.0014 Å
• b: 12.1699 ± 0.001 Å
• c: 18.895 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3376.3 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.0966
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No