Crystallography Open Database

Information card for entry 1508431

Preview

Coordinates	1508431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9 N5 S
Calculated formula	C4 H9 N5 S
Title of publication	Synthesis and Crystal Structures of New 5,5'-Azotetrazolates
Authors of publication	Laus, Gerhard; Kahlenberg, Volker; Wurst, Klaus; Schottenberger, Herwig; Fischer, Niko; Stierstorfer, Jοrg; Klapοtke, Thomas M.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	1
Pages of publication	127 - 136
a	5.9032 ± 0.0007 Å
b	7.4591 ± 0.0008 Å
c	9.2538 ± 0.0008 Å
α	113.598 ± 0.009°
β	98.37 ± 0.008°
γ	99.017 ± 0.009°
Cell volume	358.88 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176729 (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 1.	1508431.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508431.cif
69154	2012-12-03	cif/ Adding structures of 1508431 via cif-deposit CGI script.	1508431.cif