Crystallography Open Database

Information card for entry 4026960

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Structure parameters

Formula	C3 H4 Cl N5 O2 S
Calculated formula	C3 H4 Cl N5 O2 S
SMILES	S(=O)(=O)(N=N#N)n1c[nH+]cc1.[Cl-]
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	7.4067 ± 0.0002 Å
b	9.2983 ± 0.0003 Å
c	11.983 ± 0.0003 Å
α	90°
β	100.049 ± 0.003°
γ	90°
Cell volume	812.61 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0462
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026960.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026960.cif
81025	2013-04-13	cif/ Adding structures of 4026960 via cif-deposit CGI script.	4026960.cif