Information card for entry 7031103

Structure parameters

• Formula: C16 H30 B20 S3
• Calculated formula: C16 H30 B20 S3
• SMILES: [C]1234([C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1)SSS[C]1234[C]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)c1ccccc1
• Title of publication: Exo-pi-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10 (X=F, OH or NH2) and related anions.
• Authors of publication: Boyd, Lynn A.; Clegg, William; Copley, Royston C. B.; Davidson, Matthew G.; Fox, Mark A.; Hibbert, Thomas G.; Howard, Judith A. K.; Mackinnon, Angus; Peace, Richard J.; Wade, Kenneth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 2786 - 2799
• a: 8.0923 ± 0.0003 Å
• b: 14.866 ± 0.0007 Å
• c: 24.1238 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2902.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No