Information card for entry 7061691

Structure parameters

• Common name: potassium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide potassium with 18-crown-6
• Chemical name: potassium 1-bromo-5,6-dicyano[1,2,5]selenadiazolo[3,4-b]pyrazolide potassium with 18-crown-6
• Formula: C18 H24 Br K N6 O6 Se
• Calculated formula: C18 H24 Br K N6 O6 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: 7.5052 ± 0.0005 Å
• b: 10.9758 ± 0.0008 Å
• c: 16.5976 ± 0.0017 Å
• α: 106.379 ± 0.007°
• β: 92.267 ± 0.008°
• γ: 104.84 ± 0.007°
• Cell volume: 1258.75 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No