Crystal structure of perfluorononanoic acid, C 9 HF 17 O 2
The crystal structure of perfluorononanoic acid (PFNA) was solved via parallel tempering using synchrotron powder diffraction data obtained from the Brockhouse X-ray Diffraction and Scattering (BXDS) Wiggler Lower Energy (WLE) beamline at the Canadian Light Source. PFNA crystallizes in monoclinic space group P2 1 /c (#14) with lattice parameters a = 26.172(1) Å, b = 5.6345(2) Å, c = 10.9501(4) Å, and β = 98.752(2)°. The crystal structure is composed of dimers, with pairs of PFNA molecules connected by hydrogen bonds via the carboxylic acid functional groups. The Rietveld-refined structure was compared to a density functional theory-optimized structure, and the root-mean-square Cartesian difference was larger than normally observed for correct powder structures. The powder data likely exhibited evidence of disorder which was not successfully modeled.
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- SC0023248; AC07-05ID14517
- OSTI ID:
- 2446722
- Alternate ID(s):
- OSTI ID: 2448550
- Journal Information:
- Powder Diffraction, Journal Name: Powder Diffraction Journal Issue: 4 Vol. 39; ISSN 0885-7156
- Publisher:
- Cambridge University Press (CUP)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
Similar Records
Powder X-ray diffraction of fluorometholone, C22H29FO4