Crystallography Open Database

Information card for entry 4510931

Preview

Coordinates	4510931.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	paracetamol
Chemical name	acetaminophen
Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
SMILES	Oc1ccc(NC(=O)C)cc1
Title of publication	Paracetamol Form II: An Elusive Polymorph through Facile Multicomponent Crystallization Routes
Authors of publication	Thomas, Lynne H.; Wales, Craig; Zhao, Lihua; Wilson, Chick C.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1450
a	7.2028 ± 0.0002 Å
b	11.7764 ± 0.0003 Å
c	17.1677 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1456.22 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0593
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179656 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/09.	4510931.cif
114208	2014-05-22	cif/ Adding structures of 4510931 via cif-deposit CGI script.	4510931.cif