Crystallography Open Database

Information card for entry 2105052

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Structure parameters

Common name	acetaminophen
Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
SMILES	c1(ccc(cc1)O)NC(=O)C
Title of publication	Study of the single-crystal X-ray diffuse scattering in paracetamol polymorphs
Authors of publication	Chan, E. J.; Goossens, D. J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	80 - 88
a	11.8237 ± 0.0004 Å
b	7.3971 ± 0.0003 Å
c	17.1526 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1500.19 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2105052.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105052.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105052.cif
38218	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2105052 via cif-deposit CGI script.	2105052.cif