Information card for entry 4038947

Structure parameters

• Chemical name: [1,2,5]thiadiazolo[3',4':5,6]naphtho[1,2-c][1,2,5]thiadiazole
• Formula: C10 H4 N4 S2
• Calculated formula: C10 H4 N4 S2
• SMILES: s1nc2c(n1)ccc1c3nsnc3ccc21
• 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: 7.8092 ± 0.0003 Å
• b: 17.4192 ± 0.0007 Å
• c: 6.8514 ± 0.0003 Å
• α: 90°
• β: 95.335 ± 0.002°
• γ: 90°
• Cell volume: 927.96 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0501
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No