Information card for entry 7061693

Structure parameters

• Common name: tetraethilammonium 1-chloro-(5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide)4
• Chemical name: tetraethilammonium 1-chloro-(5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide)4
• Formula: C20 H20 Cl N13 Se2
• Calculated formula: C20 H20 Cl N13 Se2
• SMILES: [se]1nc2nc(c(nc2n1)C#N)C#N.[se]1nc2nc(c(nc2n1)C#N)C#N.[Cl-].[N+](CC)(CC)(CC)CC
• 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: 9.8914 ± 0.0009 Å
• b: 12.6394 ± 0.001 Å
• c: 22.8 ± 0.002 Å
• α: 92.513 ± 0.003°
• β: 94.141 ± 0.003°
• γ: 111.522 ± 0.003°
• Cell volume: 2637.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.04 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No