Domasevitch Kostiantyn V, Senchyk Ganna A, Lysenko Andrey B, Rusanov Eduard B
Inorganic Chemistry Department, National Taras Shevchenko University of Kyiv, Volodymyrska Str. 64/13, 01601 Kyiv, Ukraine.
Institute of Organic Chemistry, Murmanskaya Str. 4, Kyiv 253660, Ukraine.
Acta Crystallogr E Crystallogr Commun. 2021 Oct 13;77(Pt 11):1103-1108. doi: 10.1107/S2056989021010239. eCollection 2021 Nov 1.
The structure of the title salt, ammonium carbamoyl-cyano-nitro-somethanide, NH ·CHNO , features the co-existence of different hydrogen-bonding patterns, which are specific to each of the three functional groups (nitroso, carbamoyl and cyano) of the methanide anion. The nitroso O-atoms accept as many as three N-H⋯O bonds from the ammonium cations [N⋯O = 2.688 (3)-3.000 (3) Å] to form chains of fused rhombs [(NH)(O)]. The most prominent bonds of the carbamoyl groups are mutual and they yield 2 helices [N⋯O = 2.903 (2) Å], whereas the cyano N-atoms accept hydrogen bonds from sterically less accessible carbamoyl H-atoms [N⋯N = 3.004 (3) Å]. Two weaker NH ⋯O=C bonds [N⋯O = 3.021 (2), 3.017 (2) Å] complete the hydrogen-bonded environment of the carbamoyl groups. A Hirshfeld surface analysis indicates that the most important inter-actions are overwhelmingly O⋯H/H⋯O and N⋯H/H⋯N, in total accounting for 64.1% of the contacts for the individual anions. The relatively simple scheme of these inter-actions allows the delineation of the supra-molecular synthons, which may be applicable to crystal engineering of hydrogen-bonded solids containing polyfunctional methanide anions.
标题盐氨基甲酰 - 氰基 - 亚硝基 - 甲脒盐（NH₄⁺·CH(NO₂)(CN)(CONH₂)⁻）的结构具有不同氢键模式共存的特点，这些模式对于甲脒阴离子的三个官能团（亚硝基、氨基甲酰基和氰基）中的每一个都是特定的。亚硝基氧原子从铵阳离子接受多达三个N - H⋯O键[N⋯O = 2.688 (3) - 3.000 (3) Å]，形成稠合菱形链[(NH₄⁺)(O═N - O⁻)]。氨基甲酰基最显著的键是相互的，它们形成2个螺旋[N⋯O = 2.903 (2) Å]，而氰基氮原子从空间位阻较小的氨基甲酰氢原子接受氢键[N⋯N = 3.004 (3) Å]。两个较弱的NH₄⁺⋯O═C键[N⋯O = 3.021 (2)，3.017 (2) Å]完善了氨基甲酰基的氢键环境。 Hirshfeld表面分析表明，最重要的相互作用绝大多数是O⋯H/H⋯O和N⋯H/H⋯N，总共占单个阴离子接触的64.1%。这些相互作用的相对简单的模式允许描绘超分子合成子，这可能适用于含多官能甲脒阴离子的氢键固体的晶体工程。
