Information card for entry 7214070

Structure parameters

• Formula: C12 H9 N3 S
• Calculated formula: C12 H9 N3 S
• SMILES: S1N=C(Nc2c1cccc2)c1ccncc1
• 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: 15.6603 ± 0.0003 Å
• b: 7.402 ± 0.0001 Å
• c: 18.6797 ± 0.0003 Å
• α: 90°
• β: 106.78 ± 0.0009°
• γ: 90°
• Cell volume: 2073.11 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No