Information card for entry 7251114

Structure parameters

• Chemical name: Cocryastals of 2-(4-isocyanophenyl)-5-morpholino-2H-1,2,3-triazole-4-carbonitrile with 1,2,5-selenadiazole-3,4-dicarbonitrile
• Formula: C18 H12 N10 O Se
• Calculated formula: C18 H12 N10 O Se
• Title of publication: Divergent noncovalent interactions of isomeric nitrile and isocyanide groups in selenodiazole–triazole cocrystals: σ-hole chalcogen bonding versus π–π stacking
• Authors of publication: Smirnov, Andrey S.; Katlenok, Eugene A.; Vakhrushev, Aleksandr Yu.; Krasilnikov, Vitalii A.; Belskaya, Nataliya P.; Katkova, Svetlana A.; Bokach, Nadezhda A.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 45
• Pages of publication: 7390 - 7398
• a: 11.0474 ± 0.0002 Å
• b: 21.2353 ± 0.0002 Å
• c: 8.1038 ± 0.0001 Å
• α: 90°
• β: 94.318 ± 0.001°
• γ: 90°
• Cell volume: 1895.71 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No