Crystallography Open Database

Information card for entry 4107211

Preview

Coordinates	4107211.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hydroxyacetone
Chemical name	1-hydroxypropan-2-one
Formula	C3 H6 O2
Calculated formula	C3 H6 O2
Title of publication	Conformation-Changing Aggregation in Hydroxyacetone: A Combined Low-Temperature FTIR, Jet, and Crystallographic Study
Authors of publication	Archna Sharma; Igor Reva; Rui Fausto; Susanne Hesse; Zhifeng Xue; Martin A. Suhm; Susanta K. Nayak; R.Sathishkumar; Rumpa Pal; Tayur N. Guru Row
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20194 - 20207
a	5.465 ± 0.002 Å
b	6.41 ± 0.003 Å
c	10.984 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	384.8 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107211.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107211.cif
54863	2012-04-30	cif/ Adding structures of 4107211 via cif-deposit CGI script.	4107211.cif