Inorganic bromine in organic molecular crystals: Database survey and four case studies

Surface-Mediated Recrystallization for Highly Conducting Organic Radical Crystal

“…In addition, it showed a strong Cl1···Cl2 interaction along the c -axis. Compared to the original H 2 PNZ •+ crystal, the intercolumnar distance between H 2 PNZ •+ molecules decreased by approximately 6 Å in the SMR G crystal (Figure c,d), and the water molecules, which showed a weak intermolecular interaction with PNZ , were replaced by chloride ions, resulting in a strong Cl···Cl chain structure. , On the basis of the single-crystal analysis, we conclude that the enhancement of the electrical conductivity originates mainly from the change in molecular packing, which can induce strong orbital overlap and facile charge transfer.…”

“…In addition, two different chloride ions are bound to H 2 PNZ •+ via hydrogen bonds (Cl1•••N1: 3.077 Å, Cl2•••N3: 2.899 Å). These 42,43 On the basis of the single-crystal analysis, we conclude that the enhancement of the electrical conductivity originates mainly from the change in molecular packing, which can induce strong orbital overlap and facile charge transfer.…”

Experimental and Theoretical Investigation of Structures, Stoichiometric Diversity, and Bench Stability of Cocrystals with a Volatile Halogen Bond Donor

“…7 Throughout the last decade, halogen bonds have become highly popular for constructing supramolecular architectures, and crystal engineering of molecular solids and functional materials. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25] As a part of our general research program on halogen bonding in the solid state, and in particular aspects of halogen bond donor or acceptor structure that lead to the formation of isostructural materials, [26][27][28] we now describe the formation and bench stability of halogen-bonded cocrystals of octafluoro-1,4-diiodobutane (ofib) halogen bond donor, with acridine (acr) and phenazine (phen) as acceptors ( Figure 1a). Our interest in halogen-bonding properties of phen and acr is based on their polyaromatic heterocyclic structure 29 which provides a simple entry into halogen bond acceptors that are sterically and electronically different from the much more investigated pyridine-or azole-based acceptors.…”

“…[30][31][32][33][34][35][36][37][38] Furthermore, the similarity of molecular structures of acr and phen offers an excellent opportunity to investigate the effect of exchanging aromatic C-H and N functionalities on molecular self-assembly in the solid state, and in particular on the formation of isostructural solids. 26,27,39,40 Both acr and phen are weak bases, with respective pKa values of 5.58 and 1.23, 28,41,42 and have been used extensively as components of hydrogen-bonded salts and cocrystals. 43,44 However, both molecules have been much less explored as components of halogen-bonded cocrystals.…”

Synthesis and characterization of the pyridine—bromine trifluoride (1/1) complex, [py∙BrF3]

“…See Table S1 (Supporting Information) for comparison. [10][11][12][13][14][15] The atom distances in the pyridine ring in [py•BrF3] do not show any significant deviation from those of solid pyridine. [16] The N1-C1, C1-C2, and C2-C3 bond lengths (labelling according to Figure 1) in [py•BrF3] equal 1.340(6), 1.378 (7), and 1.386 (7) within 0.16 to 0.23°).…”