Information card for entry 7214071

Structure parameters

• Formula: C11 H8 N2 S2
• Calculated formula: C11 H8 N2 S2
• SMILES: S1N=C(Nc2c1cccc2)c1sccc1
• 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: 9.6844 ± 0.0006 Å
• b: 10.0511 ± 0.0006 Å
• c: 21.3621 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No