Information card for entry 2019438

Structure parameters

• Chemical name: 7-Acetyl-1,3,5,2,4,6-trithiatriazene
• Formula: C3 H3 N3 O S3
• Calculated formula: C3 H3 N3 O S3
• SMILES: CC(C1=NSN=S=NS1)=O
• Title of publication: Three trithiadiazepines and a trithiatriazepine
• Authors of publication: Jones, Ray
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 60 - 66
• a: 8.647 ± 0.003 Å
• b: 5.862 ± 0.001 Å
• c: 14.674 ± 0.004 Å
• α: 90°
• β: 102.21 ± 0.03°
• γ: 90°
• Cell volume: 727 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes