Open AccessCrystal structure analysis of two crystalline bis(ω‐hydroxyalkoxy)biphenyls using a combination of powder diffraction, IR spectroscopy and molecular simulation
Author(s) -
Langevelde Arjen van,
Capková Pavla,
Sonneveld Ed,
Schenk Henk,
Trchova Miroslava,
Ilavský Michal
Publication year - 1999
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s0909049599007840
Subject(s) - crystallography , crystal structure , powder diffraction , materials science , rietveld refinement , biphenyl , synchrotron , spectroscopy , infrared spectroscopy , x ray crystallography , lamellar structure , mesogen , crystal (programming language) , diffraction , chemistry , liquid crystal , physics , optics , organic chemistry , liquid crystalline , programming language , optoelectronics , quantum mechanics , computer science
Synchrotron and standard X‐ray powder diffraction (XRD) combined with IR spectroscopy and molecular simulations have been used to investigate the crystal structure of two crystalline mesogenic diols: 4,4′‐bis(6‐hydroxy‐1‐hexyloxy)biphenyl (D‐I) and 4,4′‐bis(11‐hydroxy‐1‐undecyloxy)biphenyl (D‐II). The crystal structure of D‐I has been determined from high‐resolution synchrotron powder‐diffraction data collected at BM16 of the ESRF. The methods of grid search and Rietveld refinement have been used to determine this structure. The space group is Cc, with unit‐cell parameters a = 44.392 (3), b = 7.221 (1), c = 6.631 (1) Å and β = 91.09 (1)°. The structure of D‐II has a small degree of disorder. This structure was analyzed with a combination of experimental methods, conventional XRD, IR spectroscopy and molecular mechanics simulations, revealing the character of the structural disorder. Both the structures of D‐I and D‐II are lamellar‐packed and layered. The hydrogen‐bonding system between two adjacent layers in the structure of D‐II is distorted.