Information card for entry 7214073

Structure parameters

• Formula: C13 H8 N4 O4 S
• Calculated formula: C13 H8 N4 O4 S
• SMILES: S1N=C(Nc2c1cccc2)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Syntheses of, and structural studies on, benzo-fused 1,2,4-thiadiazines
• Authors of publication: Clark, Ewan R.; Hayward, John J.; Leontowicz, Bryce J.; Eisler, Dana J.; Rawson, Jeremy M.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 1755
• a: 13.173 ± 0.003 Å
• b: 7.018 ± 0.0014 Å
• c: 14.651 ± 0.003 Å
• α: 90°
• β: 108.59 ± 0.03°
• γ: 90°
• Cell volume: 1283.8 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No