Crystallography Open Database

Information card for entry 1502704

Preview

Structure parameters

Formula	C F3 N3 O2 S
Calculated formula	C F3 N3 O2 S
SMILES	S(=O)(=O)(N=N#N)C(F)(F)F
Title of publication	Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).
Authors of publication	Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	28
Pages of publication	7624 - 7630
a	5.0666 ± 0.0004 Å
b	17.0136 ± 0.001 Å
c	7.0041 ± 0.0005 Å
α	90°
β	106.13 ± 0.007°
γ	90°
Cell volume	579.99 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0449
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502704.cif
176729	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.	1502704.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502704.cif
36657	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502704 via cif-deposit CGI script.	1502704.cif