Information card for entry 7153638

Structure parameters

• Formula: C15 H19 F3 N2 O S
• Calculated formula: C15 H19 F3 N2 O S
• SMILES: S=C(NCCCCCC)NC(=O)c1ccc(cc1)C(F)(F)F
• Title of publication: Acylthioureas as anion transporters: the effect of intramolecular hydrogen bonding.
• Authors of publication: Haynes, Cally J. E.; Busschaert, Nathalie; Kirby, Isabelle L.; Herniman, Julie; Light, Mark E.; Wells, Neil J.; Marques, Igor; Félix, Vítor; Gale, Philip A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 62 - 72
• a: 9.6713 ± 0.0007 Å
• b: 12.217 ± 0.0009 Å
• c: 14.0933 ± 0.0011 Å
• α: 95.844 ± 0.007°
• β: 92.324 ± 0.007°
• γ: 104.975 ± 0.007°
• Cell volume: 1596.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No