Crystallography Open Database

Information card for entry 2311438

Preview

Coordinates	2311438.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-Bis[(1-methyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]ethane
Formula	C6 H10 N8 S2
Calculated formula	C6 H10 N8 S2
SMILES	S(c1n(nnn1)C)CCSc1n(nnn1)C
Title of publication	A monoclinic polymorph of 1,2-bis-[(1-methyl-1<i>H</i>-tetra-zol-5-yl)sulfan-yl]ethane (BMTTE).
Authors of publication	Argibay-Otero, Saray; Gómez-Paz, Olaya; Carballo, Rosa
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1523 - 1525
a	8.2456 ± 0.001 Å
b	13.7471 ± 0.0017 Å
c	9.6878 ± 0.0012 Å
α	90°
β	92.643 ± 0.004°
γ	90°
Cell volume	1097 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0232
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.0569
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
245886 (current)	2019-12-25	cif/ Adding structures of 2311438 via cif-deposit CGI script.	2311438.cif