Information card for entry 2020596

Structure parameters

• Chemical name: Dichlorido(methanol-κ<i>O</i>)[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl-κ<i>S</i>)hydroborato]bismuth(III)
• Formula: C22 H38 B Bi Cl2 N6 O S3
• Calculated formula: C22 H38 B Bi Cl2 N6 O S3
• SMILES: [Bi]12(Cl)(Cl)([S]=c3n(C(C)(C)C)ccn3[BH](n3c(=[S]1)n(C(C)(C)C)cc3)n1c(=[S]2)n(C(C)(C)C)cc1)[OH]C
• Title of publication: Mono- and binuclear tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to <i>p</i>-block elements
• Authors of publication: Fujisawa, Kiyoshi; Kuboniwa, Ayaka; Kiss, Mercedesz; Szilagyi, Robert K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 768 - 776
• a: 10.2899 ± 0.0005 Å
• b: 10.6653 ± 0.0004 Å
• c: 15.9818 ± 0.001 Å
• α: 72.157 ± 0.006°
• β: 83.838 ± 0.008°
• γ: 67.742 ± 0.007°
• Cell volume: 1545.08 ± 0.16 ų
• Cell temperature: 179 K
• Ambient diffraction temperature: 179 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.013
• Residual factor for significantly intense reflections: 0.0123
• Weighted residual factors for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes