The Diffraction Pattern Calculator (DPC) toolkit: a user-friendly approach to unit-cell lattice parameter identification of two-dimensional grazing-incidence wide-angle X-ray scattering data.

The DPC toolkit is a simple-to-use computational tool that helps users identify the unit-cell lattice parameters of a crystal structure that are consistent with a set of two-dimensional grazing-incidence wide-angle X-ray scattering data. The input data requirements are minimal and easy to assemble from data sets collected with any position-sensitive detector, and the user is required to make as few initial assumptions about the crystal structure as possible. By selecting manual or automatic modes of operation, the user can either visually match the positions of the experimental and calculated reflections by individually tuning the unit-cell parameters or have the program perform this process for them. Examples that demonstrate the utility of this program include determining the lattice parameters of a polymorph of a fluorinated contorted hexabenzocoronene in a blind test and refining the lattice parameters of the thin-film phase of 5,11-bis(triethylsilylethynyl)anthradithiophene with the unit-cell dimensions of its bulk crystal structure being the initial inputs.

[1]  M. Ree.  Probing the self-assembled nanostructures of functional polymers with synchrotron grazing incidence X-ray scattering. , 2014, Macromolecular rapid communications.

[2]  K. Lonsdale.  X-Ray Diffraction , 1971, Nature.

[3]  F. Allen.  The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.

[4]  Type II dehydroquinase: molecular replacement with many copies , 2007, Acta crystallographica. Section D, Biological crystallography.

[5]  S. Mannsfeld,et al.  Thin Film Structure of Triisopropylsilylethynyl‐Functionalized Pentacene and Tetraceno[2,3‐b]thiophene from Grazing Incidence X‐Ray Diffraction , 2011, Advanced materials.

[6]  Andrew J. Moad,et al.  Controlling the Microstructure of Solution-Processable Small Molecules in Thin-Film Transistors through Substrate Chemistry , 2011 .

[7]  Thomas N Jackson,et al.  Organic field-effect transistors from solution-deposited functionalized acenes with mobilities as high as 1 cm2/V x s. , 2005, Journal of the American Chemical Society.

[8]  C. Ambrosch-Draxl,et al.  Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations , 2007 .

[9]  S. Send,et al.  Analysis of polycrystallinity in hen egg-white lysozyme using a pnCCD , 2012 .

[10]  Ingo Salzmann,et al.  STEREOPOLE: software for the analysis of X-ray diffraction pole figures with IDL , 2004 .

[11]  D. Smilgies,et al.  Indexation scheme for oriented molecular thin films studied with grazing-incidence reciprocal-space mapping , 2007 .

[12]  Tai-De Li,et al.  Correlating Nanomorphology with Charge‐Transport Anisotropy in Conjugated‐Polymer Thin Films , 2009 .

[13]  A. Wilson.  Space groups rare for organic structures. III. Symmorphism and inherent molecular symmetry. , 1993 .

[14]  Chris Sander,et al.  Reconstruction of Symmetry-Related Molecules from Protein Data Bank (PDB) Files , 1994 .

[15]  Stephanie S. Lee,et al.  Structural complexities in the active layers of organic electronics. , 2010, Annual review of chemical and biomolecular engineering.

[16]  S. Hotta,et al.  Reciprocal space mapping and single-crystal scattering rods. , 2005, Journal of synchrotron radiation.

[17]  Growth of aromatic molecules on solid substrates for applications in organic electronics , 2004 .

[18]  Detlef-M Smilgies,et al.  Scherrer grain-size analysis adapted to grazing-incidence scattering with area detectors. , 2009, Journal of applied crystallography.

[19]  A. Sassella,et al.  Grazing-incidence X-ray diffraction study of rubrene epitaxial thin films. , 2012, Journal of synchrotron radiation.

[20]  L. Fuentes-Cobas,et al.  The software package ANAELU for X-ray diffraction analysis using two-dimensional patterns , 2011 .

[21]  L. C. Teague,et al.  Surface Potential Imaging of Solution Processable Acene‐Based Thin Film Transistors , 2008 .

[22]  G. Sheldrick,et al.  Refinement of macromolecular structures against neutron data with SHELXL2013 , 2013, Journal of applied crystallography.

[23]  M. Steigerwald,et al.  Unusual molecular conformations in fluorinated, contorted hexabenzocoronenes. , 2010, Organic letters.

[24]  Hans Wondratschek,et al.  Bilbao Crystallographic Server: I. Databases and crystallographic computing programs , 2006 .

[25]  C. Driemeier,et al.  CRAFS: a model to analyze two-dimensional X-ray diffraction patterns of plant cellulose , 2013 .

[26]  Detlef-Matthias Smilgies,et al.  Guiding Crystallization around Bends and Sharp Corners , 2012, Advanced materials.

[27]  A. C. Dürr,et al.  On the coexistence of different polymorphs in organic epitaxy: α and β phase of PTCDA on Ag(1 1 1) , 2001 .

[28]  B. Warren,et al.  X-Ray Diffraction , 2014 .

[29]  Sarah L Price,et al.  Predicting crystal structures of organic compounds. , 2014, Chemical Society reviews.

[30]  Martin Huth,et al.  Determination of the crystal structure of substrate-induced pentacene polymorphs in fiber structured thin films. , 2007, Journal of the American Chemical Society.

[31]  Marcus A. Neumann,et al.  X-Cell: a novel indexing algorithm for routine tasks and difficult cases , 2003 .

[32]  R. J. Kline,et al.  Quantitative analysis of lattice disorder and crystallite size in organic semiconductor thin films , 2011 .

[33]  C. Dimitrakopoulos,et al.  Organic Thin Film Transistors for Large Area Electronics , 2002 .

[34]  David C. Martin,et al.  Morphology and molecular orientation of thin-film bis(triisopropylsilylethynyl) pentacene , 2007 .

[35]  R. Resel.  Surface induced crystallographic order in sexiphenyl thin films , 2008 .

[36]  G. Evans,et al.  On the allowed values for the triclinic unit-cell angles. , 2011, Acta crystallographica. Section A, Foundations of crystallography.

[37]  Vivek Subramanian,et al.  Quantification of thin film crystallographic orientation using X-ray diffraction with an area detector. , 2010, Langmuir : the ACS journal of surfaces and colloids.

[38]  Yueh-Lin Loo,et al.  Solution‐processable organic semiconductors for thin‐film transistors: Opportunities for chemical engineers , 2007 .

[39]  Zhenan Bao,et al.  Interplay between Energetic and Kinetic Factors on the Ambient Stability of n-Channel Organic Transistors Based on Perylene Diimide Derivatives , 2009 .

[40]  Phillip A. Williams,et al.  TXM-Wizard: a program for advanced data collection and evaluation in full-field transmission X-ray microscopy , 2012, Journal of synchrotron radiation.

[41]  Jeffrey C. Lagarias,et al.  Convergence Properties of the Nelder-Mead Simplex Method in Low Dimensions , 1998, SIAM J. Optim..

[42]  R. B. Campbell,et al.  The crystal structure of hexacene, and a revision of the crystallographic data for tetracene , 1962 .

[43]  Andrew G. Glen,et al.  APPL , 2001 .

[44]  N. Boudet,et al.  Highly oriented POPOP films grown on the KCl(0 0 1) surface , 2000 .

[45]  R. J. Kline,et al.  Molecular Characterization of Organic Electronic Films , 2011, Advanced materials.

[46]  J. Anthony,et al.  Orientation-independent charge transport in single spherulites from solution-processed organic semiconductors. , 2012, Journal of the American Chemical Society.

[47]  Ruipeng Li,et al.  Direct Structural Mapping of Organic Field‐Effect Transistors Reveals Bottlenecks to Carrier Transport , 2012, Advanced materials.

[48]  O. Bunk,et al.  Simulating X-ray diffraction of textured films , 2008 .