Information card for entry 7106615

Structure parameters

• Formula: C13 H20 N2 S
• Calculated formula: C13 H20 N2 S
• SMILES: c1(ccccc1)NC(=S)NCCCCCC
• Title of publication: Thiourea isosteres as anion receptors and transmembrane transporters
• Authors of publication: Marco Wenzel; Mark E. Light; Anthony P. Davis; Philip A. Gale
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7641
• a: 8.5794 ± 0.0002 Å
• b: 10.2955 ± 0.0002 Å
• c: 15.2141 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.85 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No