Crystallography Open Database

Information card for entry 8103159

Preview

Coordinates	8103159.cif

Structure parameters

Chemical name	1-methyl-5-(2-(2-(1-methyl-1H-tetrazol-5-ylthio)ethoxy)ethylthio)-1H-tetrazole
Formula	C8 H14 N8 O S2
Calculated formula	C8 H14 N8 O S2
SMILES	S(c1n(nnn1)C)CCOCCSc1nnnn1C
Title of publication	Crystal structure of 5,5'-[oxybis(ethylthio)]bis(1-methyl-1H-tetrazole), C8H14N8OS2
Authors of publication	Wei-Qiu Kan; Jian-Fang Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	301
a	15.0365 ± 0.0012 Å
b	6.8075 ± 0.0006 Å
c	13.8335 ± 0.0011 Å
α	90°
β	96.693 ± 0.007°
γ	90°
Cell volume	1406.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176728 (current)	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 8.	8103159.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103159.cif
29147	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103159 via cif-deposit CGI script.	8103159.cif