Information card for entry 7062931

Structure parameters

• Formula: C29 H27 N8 O6
• Calculated formula: C29 H27 N8 O6
• 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: 14.29 ± 0.003 Å
• b: 7.87 ± 0.003 Å
• c: 25.42 ± 0.009 Å
• α: 90°
• β: 100.45 ± 0.02°
• γ: 90°
• Cell volume: 2811.4 ± 1.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No