title: Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C23H21N5O9.
abstract: The crystal structure of the nanocrystalline alpha phase of Pigment Yellow 213 (P.Y. 213) was solved by a combination of single-crystal electron diffraction and X-ray powder diffraction, despite the poor crystallinity of the material. The molecules form an efficient dense packing, which explains the observed insolubility and weather fastness of the pigment. The pair-distribution function (PDF) of the alpha phase is consistent with the determined crystal structure. The beta phase of P.Y. 213 shows even lower crystal quality, so extracting any structural information directly from the diffraction data is not possible. PDF analysis indicates the beta phase to have a columnar structure with a similar local structure as the alpha phase and a domain size in column direction of approximately 4 nm.
authors.affiliation: Goethe Universität, Institut für Anorganische und Analytische Chemie, Max-von-Laue-Strasse 7, 60438 Frankfurt am Main, Germany. m.schmidt@chemie.uni-frankfurt.de
authors.forename: Martin U
authors.initials: MU
authors.lastname: Schmidt
authors.forename: Stefan
authors.initials: S
authors.lastname: Brühne
authors.forename: Alexandra K
authors.initials: AK
authors.lastname: Wolf
authors.forename: Anette
authors.initials: A
authors.lastname: Rech
authors.forename: Jürgen
authors.initials: J
authors.lastname: Brüning
authors.forename: Edith
authors.initials: E
authors.lastname: Alig
authors.forename: Lothar
authors.initials: L
authors.lastname: Fink
authors.forename: Christian
authors.initials: C
authors.lastname: Buchsbaum
authors.forename: Jürgen
authors.initials: J
authors.lastname: Glinnemann
authors.forename: Jacco
authors.initials: J
authors.lastname: van de Streek
authors.forename: Fabia
authors.initials: F
authors.lastname: Gozzo
authors.forename: Michela
authors.initials: M
authors.lastname: Brunelli
authors.forename: Frank
authors.initials: F
authors.lastname: Stowasser
authors.forename: Tatiana
authors.initials: T
authors.lastname: Gorelik
authors.forename: Enrico
authors.initials: E
authors.lastname: Mugnaioli
authors.forename: Ute
authors.initials: U
authors.lastname: Kolb
mesh_terms: D001372:Aza Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D004396:Coloring Agents / Q000138:chemical synthesis / Q000737:chemistry*; D006576:Heterocyclic Compounds, 4 or More Rings / Q000138:chemical synthesis / Q000737:chemistry*; D046529:Microscopy, Electron, Transmission; D008958:Models, Molecular; D008968:Molecular Conformation; D010316:Particle Size; D033362:Powder Diffraction
chemical_list: D001372:Aza Compounds; D004396:Coloring Agents; D006576:Heterocyclic Compounds, 4 or More Rings; C541229:pigment yellow 213