Information card for entry 7058824

Structure parameters

• Chemical name: sodium 5,6-dicyano-1,2,5-selenadiazolo[3,4-b]pyrazinidile, complex with 18-crown-6 and thf
• Formula: C22 H32 N6 Na O7 Se
• Calculated formula: C22 H32 N6 Na O7 Se
• SMILES: c12c([n-][se]n1)nc(C#N)c(n2)C#N.[Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C1CCOC1
• 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: 8.7796 ± 0.0007 Å
• b: 14.7106 ± 0.001 Å
• c: 22.4551 ± 0.0019 Å
• α: 90°
• β: 90.426 ± 0.003°
• γ: 90°
• Cell volume: 2900.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0681
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No