Crystallography Open Database

Information card for entry 7211038

Preview

Coordinates	7211038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H8 N3 Na O3 S3
Calculated formula	C3 H8 N3 Na O3 S3
SMILES	C1(=S)NC(=S)N=C([S-])N1.[Na+].O.O.O
Title of publication	Coordination polymers of alkali metal trithiocyanurates: structure determinations and ionic conductivity measurements using single crystals
Authors of publication	Tominaka, Satoshi; Henke, Sebastian; Cheetham, Anthony K.
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9400
a	10.3697 ± 0.0004 Å
b	12.6801 ± 0.0003 Å
c	7.7756 ± 0.0002 Å
α	90°
β	109.059 ± 0.004°
γ	90°
Cell volume	966.36 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287753 (current)	2023-11-23	Fixing Z values and formulae	7211038.cif
180441	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/10.	7211038.cif
90187	2013-11-17	cif/ Adding structures of 7211038, 7211039, 7211040, 7211041, 7211042, 7211043, 7211044 via cif-deposit CGI script.	7211038.cif