Information card for entry 7009051

Structure parameters

• Formula: C42 H46 B N5 O3 S2 Zn
• Calculated formula: C42 H46 B N5 O3 S2 Zn
• SMILES: [Zn]123([S]=c5n([BH](n6c(=[S]1)n(cc6)c1c(cc(cc1C)C)C)[H]3)ccn5c1c(cc(cc1C)C)C)ON(=[O]2)=O.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: The synthesis and structural characterization of bis(mercaptoimidazolyl)hydroborato complexes of lithium, thallium and zinc †
• 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: 6
• Pages of publication: 891
• a: 24.777 ± 0.005 Å
• b: 9.4508 ± 0.0016 Å
• c: 18.736 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4387.3 ± 1.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2641
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No