Crystallography Open Database

Information card for entry 1504375

Preview

Coordinates	1504375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O4
Calculated formula	C10 H14 O4
Title of publication	Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.
Authors of publication	Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan
Journal of publication	The journal of physical chemistry. A
Year of publication	2008
Journal volume	112
Journal issue	29
Pages of publication	6667 - 6677
a	9.0859 ± 0.0018 Å
b	9.2413 ± 0.0018 Å
c	11.465 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	962.7 ± 0.3 Å³
Cell temperature	20 ± 1 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0218
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	2.0827
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
192296 (current)	2017-02-19	cif/1/50/43/ (antanas@kurmis) Marking atoms 'DUM0', 'DUM1', DUM2' and 'DUM3' as dummy atoms in entry 1504375.	1504375.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504375.cif
120211	2014-07-14	cif/1/50/ (antanas@echidna.ibt.lt) Adding 'atom_site_type_symbol' tag to COD entry 1504375.	1504375.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504375.cif
41999	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504375 via cif-deposit CGI script.	1504375.cif