Information card for entry 7104677

Structure parameters

• Formula: B12 Cl12 Li2 O16 S8
• Calculated formula: B12 Cl12 Li2 O16 S8
• SMILES: [B]1234([B]567([B]891([B]1%102([B]2%113([B]345(Cl)[B]45%11([B]%11%12%13([B]124([B]9%10%13([B]78%12([B]635%11Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.[O](=S=O)[Li]1([O]=S=O)([O]=S=O)[O]=S=[O][Li]([O]=S=O)([O]=S=O)([O]=S=O)[O]=S=[O]1
• Title of publication: How to overcome Coulomb explosions in labile dications by using the [B(12)Cl(12)](2-) dianion.
• Authors of publication: Knapp, Carsten; Schulz, Christoph
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 33
• Pages of publication: 4991 - 4993
• a: 9.964 ± 0.002 Å
• b: 10.285 ± 0.002 Å
• c: 10.325 ± 0.002 Å
• α: 116.41 ± 0.03°
• β: 94.82 ± 0.03°
• γ: 101.32 ± 0.03°
• Cell volume: 911.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No