Information card for entry 1557306

Structure parameters

• Chemical name: 2-(Octadecylsulfanyl)-1,3-thiazole
• Formula: C21 H39 N S2
• Calculated formula: C21 H39 N S2
• SMILES: n1ccsc1SCCCCCCCCCCCCCCCCCC
• Title of publication: 2-(Octadecylsulfanyl)-1,3-thiazole
• Authors of publication: Muller II, Joseph E.; Osborn, Laura R.; Traver, Joseph R.; Hillesheim, Patrick C.; Zeller, Matthias; Mirjafari, Arsalan
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 2
• Pages of publication: x200170
• a: 5.5457 ± 0.0006 Å
• b: 9.1108 ± 0.001 Å
• c: 43.511 ± 0.006 Å
• α: 90°
• β: 90.376 ± 0.005°
• γ: 90°
• Cell volume: 2198.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2546
• Weighted residual factors for all reflections included in the refinement: 0.263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes