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The Crystal and Molecular Structure of 4‐Hydroxy‐4′‐nitro‐ biphenyl and its Potassium Salt
Author(s) -
Pfeil A.,
Zugenmaier P.
Publication year - 1996
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170310709
Subject(s) - natural bond orbital , biphenyl , chemistry , crystallography , monoclinic crystal system , molecule , crystal structure , potassium , moiety , nitro , crystal (programming language) , salt (chemistry) , potassium niobate , stereochemistry , materials science , organic chemistry , ferroelectricity , alkyl , optoelectronics , computer science , dielectric , programming language
The crystal and molecular structures of the title compounds have been solved by single crystal X‐ray analysis. 4‐Hydroxy‐4′‐nitro‐biphenyl (NBO) crystallizes in the centrosymmetric, monoclinic space group P2 1 /n with a = 6.036(4) Å, b = 12.392(3) Å, c = 13.346(8) Å, β = 96.46(3)° and 4 molecules in the unit cell. Its potassium salt (NBOK) similarly belongs to P2 1 /a with a = 11.277(2) Å, b = 7.3606(6) Å, c = 14.383(3) Å, β = 107.804(7)° and also 4 molecules in the unit cell. The structure of NBO was refined by full matrix least‐squares calculation to R = 0.043 for 1105 observed reflections, the structure of NBOK to R = 0.041 for 2288 observed reflections, respectively. NBO and NBOK crystallize in layer‐like structures. The biphenyl molecules of NBO are arranged as corrugated ribbons in layers. The ionic and polar moiety of NBOK (potassium, oxygen, and crystal water) are separated by biphenyl units to form layers. The almost planar biphenyl units of NBOK are arranged in pairs and exhibit a short molecular distance of 3.08 Å within one pair.