Information card for entry 1515370

Structure parameters

• Formula: C13 H19 I N2 S
• Calculated formula: C13 H19 I N2 S
• SMILES: C(CCC)CCNC(=S)Nc1ccc(cc1)I
• Title of publication: Towards predictable transmembrane transport: QSAR analysis of anion binding and transport
• Authors of publication: Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 3036
• a: 11.4798 ± 0.0008 Å
• b: 8.4051 ± 0.0006 Å
• c: 15.6294 ± 0.0011 Å
• α: 90°
• β: 102.55 ± 0.007°
• γ: 90°
• Cell volume: 1472.03 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No