Information card for entry 7214069

Structure parameters

• Formula: C12 H9 N3 S
• Calculated formula: C12 H9 N3 S
• SMILES: S1c2c(NC(=N1)c1cnccc1)cccc2
• 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: 4.8958 ± 0.0002 Å
• b: 13.2251 ± 0.0006 Å
• c: 15.7846 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1022.01 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No