Crystallography Open Database

Information card for entry 7110466

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Structure parameters

Formula	C3 H6 O
Calculated formula	C3 H6 O
Title of publication	The influence of pressure and temperature on the crystal structure of acetone
Authors of publication	Allan, David R.; Clark, Stewart J.; Ibberson, Richard M.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	8
Pages of publication	751
a	9.172 ± 0.008 Å
b	7.761 ± 0.008 Å
c	21.66 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1542 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.1416
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110466.cif
180218	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110466.cif
95221	2014-01-28	cif/ Adding structures of 7110462, 7110463, 7110464, 7110465, 7110466 via cif-deposit CGI script.	7110466.cif