The Consistent Hexameric Paddle-Wheel Crystallisation Motif of a Family of 2,4-Bis(n-Alkylamino)Nitrobenzenes: Alkyl = Pentyl, Hexyl, Heptyl and Octyl

Abstract

Three examples of 2,4-bis(n-alkylamino)nitrobenzenes have been crystallised (alkyl = pentyl, hexyl and heptyl) and the single crystal structures were determined. The three structures are similar and adopt a cyclic hydrogen bonded hexameric motif. n-Octyl alkyl chains prevented a crystal structure determination owing to disorder.

Chemical shifts in molecular solids by machine learning

“…The GIPAW DFT calculation time for the six large structures (orange) is estimated from a cubic dependence on the number of valence electrons in the structure (see Supplementary Methods ). b - g 3D-shemes and 1 H NMR spectra predicted with ShiftML, of the six large molecular crystals with CSD refcodes: b CAJVUH 69 , N atoms = 828, c RUKTOI 70 , N atoms = 768, d EMEMUE 71 , N atoms = 860, e GOKXOV 72 , N atoms = 945, f HEJBUW 73 , N atoms = 816, and g RAYFEF 74 , N atoms = 1584 …”

“…. Chemical formula and corresponding 13 C, 15 N and 17 O NMR spectra predicted using ShiftML of the six large molecular crystals with CSD Refcodes: (a) CAJVUH, 26 Natoms = 828, (b) RUKTOI, 27 Natoms = 768, (c) EMEMUE, 28 Natoms = 860, (d) GOKXOV, 29 Natoms = 945, (e) HEJBUW, 30 Natoms = 816, (f) RAYFEF, 31 Natoms = 1,584.…”

Bis(3-butylamino-4-nitro)piperazine

“…Figures 1 and 2 show two previous compounds reported related to this project [1][2][3]. The compounds are 1A and 2A.…”

An Organic Zeolite With 10 Å Diameter Pores Assembles From a Soluble and Flexible Building Block by Non‐Covalent Interactions

“…Recently we reported the crystal structures of cyclic hexameric motifs formed from 2,4-bis(phenylamino) nitrobenzene 1 or 2,4bis(butylamino)nitrobenzene 2 in which adjacent molecules are linked by NÀ HÀ O hydrogen bonds ( Figure 1). [1][2] The hexamers formed from 2,4-bis(phenylamino)nitrobenzene 1 are stacked on top of each other so that large channels arise but the hexamers formed from 2,4-bis(butylamino)nitrobenzene 2 have a staggered stacking arrangement so that channels do not occur in the crystal. The open framework formed from compound 1 is an example of a nanoporous material comprised of discrete organic molecules between which there are only weak non-covalent interactions.…”

“…°and 14.2(2)°respectively. The linking chains in each molecule feature gauche conformations for both the C ar À NÀ C m À C m (ar = aromatic, m = methylene) groupings and near anti conformations for the others.…”