Crystallography Open Database

Information card for entry 7110465

Preview

Coordinates	7110465.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Acetone-d6
Formula	C3 D6 O
Calculated formula	C3 D6 O
SMILES	O=C(C([2H])([2H])[2H])C([2H])([2H])[2H]
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	9.1669 ± 0.0001 Å
b	7.5323 ± 0.0001 Å
c	21.2486 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1467.17 ± 0.03 Å³
Cell temperature	5 K
Ambient diffraction temperature	5 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
Diffraction radiation probe	neutron
Diffraction radiation type	Neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269434 (current)	2021-10-01	cif/7/11/04/ Marking all H atoms as D in 7110465 as per the original publication.	7110465.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110465.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	7110465.cif
95221	2014-01-28	cif/ Adding structures of 7110462, 7110463, 7110464, 7110465, 7110466 via cif-deposit CGI script.	7110465.cif