Crystallography Open Database

Information card for entry 4026959

Preview

Coordinates	4026959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	imidazylsulfonylazide hydrogensulfate
Chemical name	imidazylsulfonylazide hydrogensulfate
Formula	C3 H5 N5 O6 S2
Calculated formula	C3 H5 N5 O6 S2
SMILES	S(=O)(=O)(O)[O].S(=O)(=O)(n1cc[nH+]c1)N=N#N
Title of publication	Sensitivities of Some Imidazole-1-sulfonyl Azide Salts
Authors of publication	Niko Fischer; Ethan D. Goddard-Borger; Robert Greiner; Thomas M. Klapötke; Brian W. Skelton; Jörg Stierstorfer
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1760 - 1764
a	5.4247 ± 0.0002 Å
b	26.0447 ± 0.001 Å
c	7.076 ± 0.0003 Å
α	90°
β	105.793 ± 0.004°
γ	90°
Cell volume	961.99 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.0286
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026959.cif
81024	2013-04-13	cif/ Adding structures of 4026959 via cif-deposit CGI script.	4026959.cif