Information card for entry 7155284

Structure parameters

• Formula: C14 H11 B F3 N2 O1.5 S
• Calculated formula: C14 H11 B F3 N2 O1.5 S
• SMILES: S=C1N(c2ccc(cc2)C(F)(F)F)B(O)c2c(N1)cccc2.O
• Title of publication: Biasing hydrogen bond donating host systems towards chemical warfare agent recognition.
• Authors of publication: Hiscock, Jennifer R.; Wells, Neil J.; Ede, Jayne A.; Gale, Philip A.; Sambrook, Mark R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 40
• Pages of publication: 9560 - 9567
• a: 9.018 ± 0.002 Å
• b: 12.159 ± 0.003 Å
• c: 14.878 ± 0.004 Å
• α: 107.953 ± 0.002°
• β: 95.582 ± 0.002°
• γ: 107.978 ± 0.003°
• Cell volume: 1442.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No