Information card for entry 2202326

Structure parameters

• Formula: C20 H10 B F15 O4 S
• Calculated formula: C20 H10 B F15 O4 S
• SMILES: CS(=O)(=O)C.c1(c(c(c(c(c1F)F)F)F)F)[B]([OH2])(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.O
• Title of publication: A supramolecular assembly: aquatris(pentafluorophenyl)borane as its mixed dimethyl sulfone and water solvate, (H~2~O)B(C~6~F~5~)~3~·Me~2~SO~2~·H~2~O
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Beckett, Michael A.; Dutton, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1354 - o1356
• a: 10.357 ± 0.002 Å
• b: 10.397 ± 0.002 Å
• c: 11.671 ± 0.002 Å
• α: 77.76 ± 0.03°
• β: 71.14 ± 0.03°
• γ: 83.95 ± 0.03°
• Cell volume: 1161.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes