Crystallography Open Database

Information card for entry 7110463

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Structure parameters

Formula	C3 H6 O
Calculated formula	C3 H6 O
SMILES	C(=O)(C)C
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	6.514 ± 0.004 Å
b	5.4159 ± 0.0018 Å
c	10.756 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	379.5 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	3
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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.	7110463.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.	7110463.cif
95221	2014-01-28	cif/ Adding structures of 7110462, 7110463, 7110464, 7110465, 7110466 via cif-deposit CGI script.	7110463.cif