Information card for entry 2020597

Structure parameters

• Chemical name: Di-μ-chlorido-bis{chlorido[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-\ imidazol-1-yl-κ<i>S</i>)hydroborato]bismuth(III)}
• Formula: C42 H68 B2 Bi2 Cl4 N12 S6
• Calculated formula: C42 H68 B2 Bi2 Cl4 N12 S6
• SMILES: [Bi]123(Cl)([S]=C4N(C(C)(C)C)C=CN4[BH](N4C(=[S]1)N(C(C)(C)C)C=C4)N1C(=[S]2)N(C(C)(C)C)C=C1)[Cl][Bi]12(Cl)([S]=C4N(C(C)(C)C)C=CN4[BH](N4C(=[S]1)N(C(C)(C)C)C=C4)N1C(=[S]2)N(C(C)(C)C)C=C1)[Cl]3
• 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: 10.8009 ± 0.0011 Å
• b: 11.3698 ± 0.0014 Å
• c: 11.869 ± 0.0013 Å
• α: 95.125 ± 0.004°
• β: 91.947 ± 0.004°
• γ: 99.549 ± 0.003°
• Cell volume: 1429.9 ± 0.3 ų
• Cell temperature: 179 K
• Ambient diffraction temperature: 179 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.014
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes