Information card for entry 7062930

Structure parameters

• Formula: C50 H33 N25
• Calculated formula: C50 H33 N25
• Title of publication: Novel helix-shape bis[1,2,4]triazolo[4,3-b:3′,4′-f][1,2,4,5]tetrazines: synthesis, optical and charge-transfer properties
• Authors of publication: Korotina, Anna V.; Tolshchina, Svetlana G.; Gazizov, Denis A.; Steparuk, Alexander S.; Kim, Grigory A.; Demina, Nadezhda S.; Ganebnykh, Ilya N.; Slepukhin, Pavel A.; Aleksandrov, Alexey E.; Tameev, Alexey R.; Rusinov, Gennady L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 5
• Pages of publication: 1983 - 1991
• a: 21.273 ± 0.004 Å
• b: 7.2489 ± 0.0012 Å
• c: 15.064 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2323 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.717
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No