Molecular and crystal structure of cyanoformamide

Characteristics of planar and planar layer-stacked CHON-containing molecules

“…Similarly, most MolWts of the planar layer-stacked molecules fall in the range of 100-300 g mol −1 , with a percentage of 86.2% of the total. Among them, the largest and smallest planar and planar layer-stacked molecules are EYABIS (606.7 g mol −1 ), 43 CYANAM01 (42.0 g mol −1 ) 44 and DAFGAW (416.2 g mol −1 ), 45 and CISNEX (70.1 g mol −1 ), 46 respectively. OB is indicative of potential hazards associated with molecules, and it is commonly recognized that the OB of energetic compounds is located within the range of −120% to +80%.…”

Dipolar C[triple-bond]N...C[triple-bond]N interactions in organic crystal structures: database analysis and calculation of interaction energies

“…As an illustration of the interactions analysed here, Fig. 3 shows the antiparallel C NÁ Á ÁC N interaction (I) operating in concert with N-HÁ Á ÁN and N-HÁ Á ÁO hydrogen bonds in cyanoformamide (CSD refcode CISNEX: Druck et al, 1984).…”

“…To complete the comparison with C OÁ Á ÁC O interactions, IMPT calculations were performed varying the shear angle, A2, in the antiparallel C NÁ Á ÁC N dimer from 70-110 in 5 increments for each of three values Crystal structure of cyanoformamide (CSD refcode CISNEX: Druck et al, 1984) showing centrosymmetric C NÁ Á ÁC N interactions with d(CÁ Á ÁN) = 3.44 Å operating together with N-HÁ Á ÁN and N-HÁ Á ÁO hydrogen bonds. of the inter-cyano distance, d = 3.20, 3.30 and 3.40 Å .…”

The microwave spectrum of cyanoformamide

“…This process was suggested for cleaning exhaust gases from chemical production plants. The structure of the molecule in the crystalline phase has been determined using X-ray crystallography [3] and in the gas phase using electron diffraction [4]. The infrared spectrum of the molecule in the solid phase and the Raman spectrum of both the powdered solid and an aqueous solution were reported in 1975 [5].…”