An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The anisotropic thermal expansion properties of an organic semiconducting single crystal constituted by 4-hydroxycyanobenzene (4HCB) have been probed by XRD in the range 120-300 K. The anisotropic thermal expansion coefficients for the three crystallographic axes and for the crystal volume have been determined. A careful analysis of the crystal structure revealed that the two different H-bonds stemming from the two independent, differently oriented 4HCB molecules composing the unit cell have different rearrangement patterns upon temperature variations, in terms of both bond length and bond angle. Linearly Polarized Mid InfraRed (LP-MIR) measurements carried out in the same temperature range, focused on the O-H bond spectral region, confirm this finding. The same LP-MIR measurements, on the basis of a semi-empirical relation and of geometrical considerations and assumptions, allowed calculation of the -CNH-O- hydrogen bond length along the a and b axes of the crystal. In turn, the so-calculated -CNH-O- bond lengths were used to derive the thermal expansion coefficients along the corresponding crystal axes, as well as the volumetric one, using just the LP-MIR data. Reasonable to good agreement with the same values obtained from XRD measurements was obtained. This proof-of-principle opens interesting perspectives about the possible development of a rapid, low cost and industry-friendly assessment of the thermal expansion properties of organic semiconducting single crystals (OSSCs) involving hydrogen bonds.

Hybrid solar cells based on 1,2 methanofullerene (C 61 ) capped CdSe and poly (3hexylthiophene) (P3HT) were been investigated through a range of techniques.High resolution transmission electron microscopy (HRTEM) was used to characterize size, morphology and crystal structure of as-grown and C 61 -capped CdSe quantum dots.Cross sectional lamellar specimens were prepared from full photovoltaic devices using a focused ion beam milling approach.The sections were analysed by high angle annular dark field imaging in scanning TEM mode to determine the morphology of the device, in particular the intermixing of P3HT and capped quantum dots.

4-Hydroxycyanobenzene (4HCB) single crystals (SCs) and polycrystals (PCs) have been analyzed by means of both unpolarized and linearly polarized (LP) infrared (IR) beams. Most of the signals found at room temperature (298 K) were assigned to well-defined vibrational modes. Using an LP-IR beam and keeping the beam polarization aligned with either the a or the b crystal axis, anisotropic spectra of SCs were also attributed. The differences between the LP and unpolarized spectra of SCs are discussed in view of spatially anisotropic vibronic couplings between the benzenic π electrons and the molecular functional groups (FGs), with reference to the overall lattice arrangement and the polarizability of the FGs. In addition, signals suggesting the low-concentration presence of tautomers within the crystal were detected. LP-IR measurements of SCs in the temperature range between 298 and 120 K are also reported and discussed, with particular reference to the hydrogen-bonding-related functional groups of 4HCB, allowing the assignment of OH bending signals that were otherwise not clearly attributable and the inference of an anisotropic shrinking of the crystals. Overall, the presented results show that LP-IR spectroscopy is a valuable tool for noncontact, nondestructive characterization of organic semiconducting single crystals.