Information card for entry 1569282

Structure parameters

• Formula: C6 H Br N4 S2
• Calculated formula: C6 H Br N4 S2
• Title of publication: Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.
• Authors of publication: Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.
• Journal of publication: International journal of molecular sciences
• Year of publication: 2023
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 8835
• a: 12.5976 ± 0.0003 Å
• b: 9.2941 ± 0.0002 Å
• c: 6.9912 ± 0.0002 Å
• α: 90°
• β: 103.562 ± 0.003°
• γ: 90°
• Cell volume: 795.73 ± 0.04 ų
• Cell temperature: 99.97 ± 0.18 K
• Ambient diffraction temperature: 99.97 ± 0.18 K
• Number of distinct elements: 5
• 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: 0.0361
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No