Information card for entry 2220930

Structure parameters

• Chemical name: 2-(4-Nitrophenyl)-1,3-dithiane
• Formula: C10 H11 N O2 S2
• Calculated formula: C10 H11 N O2 S2
• SMILES: S1CCCSC1c1ccc(N(=O)=O)cc1
• Title of publication: 2-(4-Nitrophenyl)-1,3-dithiane
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Maity, Annada C.; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o348
• a: 8.7724 ± 0.0001 Å
• b: 10.2079 ± 0.0001 Å
• c: 11.9942 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1074.05 ± 0.018 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.026
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes