Information card for entry 7061686

Structure parameters

• Common name: tetraethilammonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Chemical name: tetraethilammonium 1-chloro-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide
• Formula: C18 H28 Cl N7 O Se
• Calculated formula: C18 H28 Cl N7 O 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: 7.078 ± 0.0003 Å
• b: 15.0011 ± 0.0008 Å
• c: 21.4924 ± 0.0011 Å
• α: 90°
• β: 91.892 ± 0.002°
• γ: 90°
• Cell volume: 2280.77 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No