Information card for entry 2237965

Structure parameters

• Chemical name: Tetraacetonitrilelithium tetraisothiocyanatoborate
• Formula: C12 H12 B Li N8 S4
• Calculated formula: C12 H12 B Li N8 S4
• SMILES: [B](N=C=S)(N=C=S)(N=C=S)N=C=S.[Li]([N]#CC)([N]#CC)([N]#CC)[N]#CC
• Title of publication: Tetraacetonitrilelithium tetraisothiocyanatoborate
• Authors of publication: Breunig, Jens Michael; Wietelmann, Ulrich; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m253
• a: 21.219 ± 0.003 Å
• b: 9.4756 ± 0.0014 Å
• c: 21.596 ± 0.004 Å
• α: 90°
• β: 92.845 ± 0.01°
• γ: 90°
• Cell volume: 4336.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes