Information card for entry 7061690

Structure parameters

• Common name: trimethylbenzilammonium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Chemical name: trimethylbenzilammonium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Formula: C16 H16 Br N7 Se
• Calculated formula: C16 H16 Br N7 Se
• Title of publication: Chalcogen-bonded donor–acceptor complexes of 5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine with halide ions
• Authors of publication: Radiush, Ekaterina A.; Pritchina, Elena A.; Chulanova, Elena A.; Dmitriev, Alexey A.; Bagryanskaya, Irina Yu; Slawin, Alexandra M. Z.; Woollins, J. Derek; Gritsan, Nina P.; Zibarev, Andrey V.; Semenov, Nikolay A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 30
• Pages of publication: 14490 - 14501
• a: 9.8387 ± 0.0014 Å
• b: 6.5947 ± 0.0007 Å
• c: 14.4796 ± 0.0019 Å
• α: 90°
• β: 92.018 ± 0.005°
• γ: 90°
• Cell volume: 938.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No