Information card for entry 7058825

Structure parameters

• Chemical name: potassium 5,6-dicyano-1,2,5-selenadiazolo[3,4-b]pyrazinidile, complex with 18-crown-6 and thf
• Formula: C22 H32 K N6 O7 Se
• Calculated formula: C22 H32 K N6 O7 Se
• Title of publication: Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts
• Authors of publication: Semenov, Nikolay A.; Radiush, Ekaterina A.; Chulanova, Elena A.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Kadilenko, Evgeny M.; Bagryanskaya, Irina Yu.; Irtegova, Irina G.; Bogomyakov, Artem S.; Shundrin, Leonid A.; Gritsan, Nina P.; Zibarev, Andrey V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 16331
• a: 12.3642 ± 0.0007 Å
• b: 9.2915 ± 0.0005 Å
• c: 24.442 ± 0.0015 Å
• α: 90°
• β: 92.661 ± 0.003°
• γ: 90°
• Cell volume: 2804.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1223
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No