Crystallography Open Database

Information card for entry 1548348

Preview

Coordinates	1548348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	paracetamol
Chemical name	N-(4-hydroxyfenyl)ethanamid
Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
SMILES	Oc1ccc(NC(=O)C)cc1
Title of publication	Hydrogen positions in single nanocrystals revealed by electron diffraction
Authors of publication	Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana
Journal of publication	Science
Year of publication	2017
Journal volume	355
Journal issue	6321
Pages of publication	166 - 169
a	7.232 Å
b	11.76 Å
c	17.16 Å
α	90°
β	90°
γ	90°
Cell volume	1459.43 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.1845
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for significantly intense reflections	3.73
Goodness-of-fit parameter for all reflections included in the refinement	2.63
Diffraction radiation probe	electron
Diffraction radiation wavelength	0.0335 Å
Diffraction radiation type	electron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203860 (current)	2017-12-01	cif/ Adding structures of 1548348 via cif-deposit CGI script.	1548348.cif