Crystal structure of 9,10-bis-((perchloro-phenyl)-ethynyl)anthracene determined from three-dimensional electron diffraction data
Author:
Gorelik Tatiana E.12, Ulmer Andreas3, Schleper A. Lennart3, Kuehne Alexander J.C.3
Affiliation:
1. Helmholtz Centre for Infection Research, SFPR , Inhoffenstraße 7, 38124 , Braunschweig , Germany 2. Helmholtz Institute for Pharmaceutical Research Saarland, MINS , Universitätscampus E8 1, 66123 Saarbrücken , Germany 3. Institute of Macromolecular and Organic Chemistry, Ulm University , Albert-Einstein-Allee 11, 89081 Ulm , Germany
Abstract
Abstract
The crystal structure of the title compound was determined using electron diffraction data collected in continuous rotation mode. The structure was successfully solved and refined kinematically in the monoclinic space group P21/c, with a Z value of 2 and Z′ value of 0.5. Within the crystal structure, the entire molecule is predominantly flat. The molecular packing exhibits a herringbone pattern, distinct from that of the unchlorinated analogue molecule. The largest facet of the crystals, which faces the supporting carbon film, is designated as (0
1
‾
1
‾
$\bar{1}\bar{1}$
).
Publisher
Walter de Gruyter GmbH
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science
Reference25 articles.
1. Gruene, T., Wennmacher, J. T. C., Zaubitzer, C., Holstein, J. J., Heidler, J., Fecteau-Lefebvre, A., De Carlo, S., Müller, E., Goldie, K. N., Regeni, I., Li, T., Santiso-Quinones, G., Steinfeld, G., Handschin, S., van Genderen, E., van Bokhoven, J. A., Clever, G. H., Pantelic, R. Rapid structure determination of microcrystalline molecular compounds using electron diffraction. Angew. Chem. Int. Ed. 2018, 57, 16313; https://doi.org/10.1002/anie.201811318. 2. Jones, C. G., Martynowycz, M. W., Hattne, J., Fulton, T. J., Stoltz, B. M., Rodriguez, J. A., Nelson, H. M., Gonen, T. The CryoEM method MicroED as a powerful tool for small molecule structure determination. ACS Cent. Sci. 2018, 4, 1587–1592; https://doi.org/10.1021/acscentsci.8b00760. 3. Gemmi, M., Mugnaioli, E., Gorelik, T. E., Kolb, U., Palatinus, L., Boullay, P., Hovmöller, S., Abrahams, J. P. 3D electron diffraction: the nanocrystallography revolution. ACS Cent. Sci. 2019, 5, 1315–1329; https://doi.org/10.1021/acscentsci.9b00394. 4. Nederlof, I., van Genderen, E., Li, Y. W., Abrahams, J. P. A Medipix quantum area detector allows rotation electron diffraction data collection from submicrometre three-dimensional protein crystals. Acta Crystallogr. 2013, D69, 1223–1230; https://doi.org/10.1107/s0907444913009700. 5. Nannenga, B. L., Shi, D., Leslie, A. G. W., Gonen, T. High-resolution structure determination by continuous-rotation data collection in MicroED. Nat. Methods 2014, 11, 927–930; https://doi.org/10.1038/nmeth.3043.
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献
|
|