Crystallography Open Database

Information card for entry 4321768

Preview

Coordinates	4321768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 K O2 Se
Calculated formula	C8 H7 K O2 Se
SMILES	[Se]=C([O-])c1c(OC)cccc1.[K+]
Title of publication	Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
Authors of publication	Osamu Niyomura; Shinzi Kato; Takahiro Kanda
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	507 - 518
a	8.597 ± 0.004 Å
b	7.106 ± 0.004 Å
c	15.104 ± 0.006 Å
α	90°
β	100.36 ± 0.04°
γ	90°
Cell volume	907.7 ± 0.8 Å³
Cell temperature	193.2 K
Ambient diffraction temperature	193.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0
Residual factor for significantly intense reflections	0
Weighted residual factors for significantly intense reflections	0
Weighted residual factors for all reflections included in the refinement	0.041
Goodness-of-fit parameter for all reflections included in the refinement	1.83
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321768.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321768.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321768.cif
19579	2011-05-21	../uploads/cif-deposit/cod/cif Adding structures of 4321768 via cif-deposit CGI script.	4321768.cif