Crystallography Open Database

Information card for entry 1529225

Preview

Coordinates	1529225.cif
Original paper (by DOI)	HTML

Structure parameters

Mineral name	C4 H2 N2 O2 S Tl2
Formula	C4 H2 N2 O2 S Tl2
Calculated formula	C4 H2 N2 O2 S Tl2
Title of publication	Crystal structure of catena-(2-thiobarbiturato) dithallium(I)
Authors of publication	Golovnev, Nikolay; Molokeev, Maxim
Journal of publication	Journal of Structural Chemistry
Year of publication	2014
Journal volume	55
Journal issue	1
Pages of publication	125
a	15.10391 ± 0.00027 Å
b	12.80183 ± 0.0002 Å
c	3.864549 ± 0.000057 Å
α	90°
β	97.2028 ± 0.0014°
γ	90°
Cell volume	741.34 ± 0.02 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	1.379
Goodness-of-fit parameter for all reflections included in the refinement	2.097
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~~2~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529225.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529225.cif
152350	2015-07-21	cif/ Adding structures of 1529225 via cif-deposit CGI script.	1529225.cif