Information card for entry 4125114

Structure parameters

• Formula: C13 H17 N3 S
• Calculated formula: C13 H17 N3 S
• SMILES: s1c(Nc2ccccc2)nnc1CCCCC
• Title of publication: pH-Regulated Nonelectrogenic Anion Transport by Phenylthiosemicarbazones.
• Authors of publication: Howe, Ethan N. W.; Busschaert, Nathalie; Wu, Xin; Berry, Stuart N.; Ho, Junming; Light, Mark E.; Czech, Dawid D.; Klein, Harry A.; Kitchen, Jonathan A.; Gale, Philip A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8301 - 8308
• a: 15.8157 ± 0.0009 Å
• b: 7.5474 ± 0.0004 Å
• c: 11.0448 ± 0.0006 Å
• α: 90°
• β: 91.419 ± 0.005°
• γ: 90°
• Cell volume: 1317.98 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1348
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No