Information card for entry 4038948

Structure parameters

• Chemical name: [1,2,5]thiadiazolo[3',4':5,6]anthra[1,2-c][1,2,5]thiadiazole-6,12-dione
• Formula: C14 H4 N4 O2 S2
• Calculated formula: C14 H4 N4 O2 S2
• Title of publication: Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Pages of publication: 5034 - 5045
• a: 3.8045 ± 0.0001 Å
• b: 9.6098 ± 0.0003 Å
• c: 16.4052 ± 0.0004 Å
• α: 90°
• β: 92.4211 ± 0.0014°
• γ: 90°
• Cell volume: 599.25 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No