Information card for entry 2206481

Structure parameters

• Chemical name: 5-Azido-3,3-dimethyl-2-oxo-1-thia-4,6-diazaindan 1,1-dioxide
• Formula: C7 H7 N5 O3 S
• Calculated formula: C7 H7 N5 O3 S
• SMILES: S1(=O)(=O)OC(C)(C)c2nc(ncc12)N=N#N
• Title of publication: 5-Azido-3,3-dimethyl-2-oxo-1-thia-4,6-diazaindan 1,1-dioxide
• Authors of publication: Li Tian; Da-Xiang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2518 - o2519
• a: 14.4162 ± 0.0016 Å
• b: 8.5691 ± 0.001 Å
• c: 17.0016 ± 0.0019 Å
• α: 90°
• β: 105.365 ± 0.001°
• γ: 90°
• Cell volume: 2025.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes