Information card for entry 7153637

Structure parameters

• Formula: C14 H20 N2 O S
• Calculated formula: C14 H20 N2 O S
• SMILES: c1(ccccc1)C(=S)NC(=O)NCCCCCC
• 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: 3.9805 ± 0.0012 Å
• b: 21.132 ± 0.007 Å
• c: 16.71 ± 0.005 Å
• α: 90°
• β: 96.391 ± 0.004°
• γ: 90°
• Cell volume: 1396.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No