Crystallography Open Database

Information card for entry 7110462

Preview

Coordinates	7110462.cif
Original paper (by DOI)	HTML

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	6.1219 ± 0.0011 Å
b	5.2029 ± 0.001 Å
c	10.244 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	326.29 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.167
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7110462.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.	7110462.cif
95221	2014-01-28	cif/ Adding structures of 7110462, 7110463, 7110464, 7110465, 7110466 via cif-deposit CGI script.	7110462.cif