Information card for entry 7000986

Structure parameters

• Formula: C38 H30 B12 Cl12 O4 S2
• Calculated formula: C38 H30 B12 Cl12 O4 S2
• 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.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S=O.[C+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S=O
• Title of publication: Synthesis and characterization of synthetically useful salts of the weakly-coordinating dianion [B12Cl12]2−
• Authors of publication: Geis, Vanessa; Guttsche, Kristin; Knapp, Carsten; Scherer, Harald; Uzun, Rabiya
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2687 - 2694
• a: 16.205 ± 0.003 Å
• b: 16.617 ± 0.003 Å
• c: 19.01 ± 0.004 Å
• α: 90°
• β: 102.6 ± 0.03°
• γ: 90°
• Cell volume: 4995.7 ± 1.8 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: 0.0456
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No