Information card for entry 7061687

Structure parameters

• Common name: tetraethilammonium 1-iodo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Chemical name: tetraethilammonium 1-iodo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Formula: C32 H50 I2 N14 O Se2
• Calculated formula: C32 H50 I2 N14 O Se2
• 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: 16.8201 ± 0.0008 Å
• b: 20.0393 ± 0.0011 Å
• c: 13.7957 ± 0.0008 Å
• α: 90°
• β: 112.564 ± 0.002°
• γ: 90°
• Cell volume: 4294.1 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No