Information card for entry 2019436

Structure parameters

• Chemical name: 6,7-Dinitro-1,3,5,2,4-trithiadiazepine
• Formula: C2 N4 O4 S3
• Calculated formula: C2 N4 O4 S3
• SMILES: O=N(C1SN=S=NSC=1N(=O)=O)=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: 11.182 ± 0.002 Å
• b: 8.436 ± 0.002 Å
• c: 8.609 ± 0.002 Å
• α: 90°
• β: 91.36 ± 0.02°
• γ: 90°
• Cell volume: 811.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes