Jump to ContentJump to Main Navigation
Show Summary Details
More options …

Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

12 Issues per year

IMPACT FACTOR 2016: 3.179

CiteScore 2016: 3.30

SCImago Journal Rank (SJR) 2016: 1.097
Source Normalized Impact per Paper (SNIP) 2016: 2.592

See all formats and pricing
More options …
Volume 215, Issue 11 (Nov 2000)


Variable temperature study of the crystal structure of paracetamol (p-hydroxyacetanilide), by single crystal neutron diffraction

C.C. Wilson
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.2000.215.11.693

The crystal and molecular structure of paracetamol (p-hydroxyacetanilide) has been determined by single crystal neutron diffraction at seven temperatures between 20 and 330 K. Short data collection times were used in this neutron study, with the fastest data set collected in just 5.5 hours, the longest in 11 hours. The structure is monoclinic, P21/a, Z=4, with unit cell parameters over the temperature range 20-330K ranging from a=12.667(4)-12.872(3), b=9.166(3)-9.370(2), c=7.073(3)-7.085(2) Å, β=115.51(2)-115.62(2)°, V=741.2-770.5 Å3. The molecular geometry and hydrogen bonding are briefly discussed, along with the variation with temperature of non-bonded contacts. The refined anisotropic thermal displacement parameters in the structure are analysed using the TLS approach at each temperature, including those for the hydrogen atoms which are well determined in this neutron study. The large torsional motions of the terminal methyl groups are found to be adequately modelled within the harmonic approximation for atomic vibrations, and show values for the mean square torsional amplitude in the range 170 deg2 to 930 deg2, but with a large residual zero-point motion, whose lower limit is estimated as 120 deg2. The variable temperature experiment is also shown to be useful in estimating bond length corrections due to thermal vibration effects and an empirical approach for doing this is introduced in this work. Application of this empirical correction leads to an estimate for the unshortened C-H bond lengths of 1.103 Å.

About the article

Published Online: 2009-09-25

Published in Print: 2000-11-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.2000.215.11.693.

Export Citation

© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München. Copyright Clearance Center

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Jonas Nyman and Graeme M. Day
Phys. Chem. Chem. Phys., 2016, Volume 18, Number 45, Page 31132
José A. Fernandes, Mariana Sardo, Luís Mafra, Duane Choquesillo-Lazarte, and Norberto Masciocchi
Crystal Growth & Design, 2015, Volume 15, Number 8, Page 3674
D. A. Druzhbin, T. N. Drebushchak, V. S. Min’kov, and E. V. Boldyreva
Journal of Structural Chemistry, 2015, Volume 56, Number 2, Page 317
Niina Jalarvo, Olivier Gourdon, Georg Ehlers, Madhusudan Tyagi, Sanat K. Kumar, Kerwin D. Dobbs, Robert J. Smalley, William E. Guise, Anibal Ramirez-Cuesta, Christoph Wildgruber, and Michael K. Crawford
The Journal of Physical Chemistry C, 2014, Volume 118, Number 10, Page 5579
Nikolaos Tsapatsaris, Boris A. Kolesov, Jennifer Fischer, Elena V. Boldyreva, Luke Daemen, Juergen Eckert, and Heloisa N. Bordallo
Molecular Pharmaceutics, 2014, Volume 11, Number 3, Page 1032
James K. Harper, Robbie Iuliucci, Matthew Gruber, and Keyton Kalakewich
CrystEngComm, 2013, Volume 15, Number 43, Page 8693
Nikolaos Tsapatsaris, Sven Landsgesell, Michael M. Koza, Bernhard Frick, Elena V. Boldyreva, and Heloisa N. Bordallo
Chemical Physics, 2013, Volume 427, Page 124
M. Ahmed, C. Jelsch, B. Guillot, C. Lecomte, and S. Domagała
Crystal Growth & Design, 2013, Volume 13, Number 1, Page 315
Vijay K. Srirambhatla, Arno Kraft, Stephen Watt, and Anthony V. Powell
Crystal Growth & Design, 2012, Volume 12, Number 10, Page 4870
Heloisa N. Bordallo, Boris A. Zakharov, Elena V. Boldyreva, Mark R. Johnson, Michael Marek Koza, Tilo Seydel, and Jennifer Fischer
Molecular Pharmaceutics, 2012, Volume 9, Number 9, Page 2434
Vânia André, M. Fátima M. da Piedade, and M. Teresa Duarte
CrystEngComm, 2012, Volume 14, Number 15, Page 5005
Igor E. Paukov, Yulia A. Kovalevskaya, Alexei E. Arzamastcev, Natalia A. Pankrushina, and Elena V. Boldyreva
Journal of Thermal Analysis and Calorimetry, 2012, Volume 108, Number 1, Page 243
Elena V Boldyreva
Journal of Molecular Structure, 2004, Volume 700, Number 1-3, Page 151
Elena V Boldyreva
Journal of Molecular Structure, 2003, Volume 647, Number 1-3, Page 159
Volker L. Deringer, Veronika Hoepfner, and Richard Dronskowski
Crystal Growth & Design, 2012, Volume 12, Number 2, Page 1014
E. J. Chan and D. J. Goossens
Acta Crystallographica Section B Structural Science, 2012, Volume 68, Number 1, Page 80
Tonglei Li, Kinam Park, and Kenneth R. Morris
Crystal Growth & Design, 2002, Volume 2, Number 3, Page 177
Charlotte K. Broder, Matthew G. Davidson, V. Trevor Forsyth, Judith A. K. Howard, Sarah Lamb, and Sax A. Mason
Crystal Growth & Design, 2002, Volume 2, Number 3, Page 163
Tonglei Li, Hong Wen, Kinam Park, and Kenneth R. Morris
Crystal Growth & Design, 2002, Volume 2, Number 3, Page 185
Chick C Wilson
Chemical Physics Letters, 2002, Volume 362, Number 3-4, Page 249
Partha Pratim Bag, Mohit Patni, and C. Malla Reddy
CrystEngComm, 2011, Volume 13, Number 19, Page 5650
Lynne H. Thomas, Craig Wales, Lihua Zhao, and Chick C. Wilson
Crystal Growth & Design, 2011, Volume 11, Number 5, Page 1450
Tatyana N. Drebushchak and Elena V. Boldyreva
Zeitschrift für Kristallographie - Crystalline Materials, 2004, Volume 219, Number 8
Tatyana N. Drebushchak, Evgenia N. Kolesnik, and Elena V. Boldyreva
Zeitschrift für Kristallographie - Crystalline Materials, 2006, Volume 221, Number 2
Ricardo Picciochi, Hermínio P. Diogo, and Manuel E. Minas da Piedade
Journal of Thermal Analysis and Calorimetry, 2010, Volume 100, Number 2, Page 391
Shyam Karki, Tomislav Friščić, László Fábián, Peter R. Laity, Graeme M. Day, and William Jones
Advanced Materials, 2009, Volume 21, Number 38–39, Page 3905
Marcus Aurelius Neumann and Marc-Antoine Perrin
CrystEngComm, 2009, Volume 11, Number 11, Page 2475
Marc-Antoine Perrin, Marcus A. Neumann, Hagit Elmaleh, and Lionel Zaske
Chemical Communications, 2009, Number 22, Page 3181
Birger Dittrich, John E. Warren, Francesca P. A. Fabbiani, Wolfgang Morgenroth, and Ben Corry
Physical Chemistry Chemical Physics, 2009, Volume 11, Number 15, Page 2601

Comments (0)

Please log in or register to comment.
Log in