Information card for entry 4505802

Structure parameters

• Common name: 1:0.5 Molecular complex of 5-Nitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide
• Chemical name: 1:0.5 Molecular complex of 5-Nitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide
• Formula: C9 H9 N O6 S
• Calculated formula: C9 H9 N O6 S
• Title of publication: Molecular Complexes of Some Mono- and Dicarboxylic Acids withtrans-1,4-Dithiane-1,4-dioxide
• Authors of publication: Senthil Kumar, V. S.; Nangia, Ashwini; Katz, Amy K.; Carrell, H. L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 313
• a: 6.5864 ± 0.0013 Å
• b: 23.353 ± 0.005 Å
• c: 7.0345 ± 0.0014 Å
• α: 90°
• β: 96.07 ± 0.03°
• γ: 90°
• Cell volume: 1075.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No