Information card for entry 7251115

Structure parameters

• Chemical name: 2-(4-isocyanophenyl)-5-morpholino-2H-1,2,3-triazole-4-carbonitrile
• Formula: C2.24 H1.92 N0.96 O0.16
• Calculated formula: C2.24 H1.92 N0.96 O0.16
• 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: 7.4527 ± 0.0002 Å
• b: 14.1001 ± 0.0004 Å
• c: 14.2337 ± 0.0004 Å
• α: 65.216 ± 0.003°
• β: 82.064 ± 0.003°
• γ: 79.392 ± 0.003°
• Cell volume: 1331.65 ± 0.07 ų
• Cell temperature: 99.96 ± 0.16 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No