Information card for entry 4505804

Structure parameters

• Common name: 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide
• Chemical name: 1:1 Molecular complex of 3,5-Dinitrosalicylic acid and trans-1,4-dithiane-1,4-dioxide
• Formula: C11 H12 N2 O9 S2
• Calculated formula: C11 H12 N2 O9 S2
• SMILES: N(=O)(=O)c1cc(C(=O)O)c(c(N(=O)=O)c1)O.O=S1CCS(=O)CC1
• 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: 13.766 ± 0.003 Å
• b: 6.2818 ± 0.0013 Å
• c: 18.675 ± 0.004 Å
• α: 90°
• β: 111.53 ± 0.03°
• γ: 90°
• Cell volume: 1502.2 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No