Information card for entry 4035209

Structure parameters

• Chemical name: 1,9-dinitro-3,7-dicyanodibenzothiophene-5,5-dioxide
• Formula: C14 H4 N4 O6 S
• Calculated formula: C14 H4 N4 O6 S
• SMILES: S1(=O)(=O)c2cc(cc(N(=O)=O)c2c2c(N(=O)=O)cc(cc12)C#N)C#N
• Title of publication: Synthesis of Tetracyclic 2,3-Dihydro-1,3-diazepines from a Dinitrodibenzothiophene Derivative.
• Authors of publication: Montanaro, Stephanie; Wright, Iain A.; Batsanov, Andrei S.; Bryce, Martin R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12320 - 12326
• a: 9.9204 ± 0.0007 Å
• b: 11.0141 ± 0.0008 Å
• c: 25.763 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2815 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No