Information card for entry 7205533

Structure parameters

• Chemical name: 3,6-bis(2',2-bi-5-thienyl)-1,2,4,5-tetrazine
• Formula: C27 H15 N6 S6
• Calculated formula: C27 H15 N6 S6
• Title of publication: Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines-a combined experimental and theoretical study.
• Authors of publication: Kurach, Ewa; Djurado, David; Rimarčik, Jan; Kornet, Aleksandra; Wlostowski, Marek; Lukeš, Vladimir; Pécaut, Jacques; Zagorska, Malgorzata; Pron, Adam
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2690 - 2700
• a: 5.8286 ± 0.0002 Å
• b: 22.7537 ± 0.0009 Å
• c: 19.7775 ± 0.0007 Å
• α: 90°
• β: 94.418 ± 0.004°
• γ: 90°
• Cell volume: 2615.14 ± 0.17 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0853
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No