Information card for entry 2218357

Structure parameters

• Chemical name: 2-(Mesitylmethylsulfanyl)pyridine N-oxide‒18-crown-6 (1/1)
• Formula: C42 H58 N2 O8 S2
• Calculated formula: C42 H58 N2 O8 S2
• SMILES: c1(ccccn1=O)SCc1c(cc(cc1C)C)C.C1OCCOCCOCCOCCOCCOC1.c1(ccccn1=O)SCc1c(cc(cc1C)C)C
• Title of publication: 2-(Mesitylmethylsulfanyl)pyridine <i>N</i>-oxide‒18-crown-6 (2/1)
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Jebaraj Devadasan, J.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o976
• a: 8.05 ± 0.002 Å
• b: 18.1903 ± 0.0018 Å
• c: 14.424 ± 0.004 Å
• α: 90°
• β: 93.475 ± 0.014°
• γ: 90°
• Cell volume: 2108.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes