Crystallography Open Database

Information card for entry 1502703

Preview

Coordinates	1502703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	F N3 O2 S
Calculated formula	F N3 O2 S
SMILES	S(=O)(=O)(N=N#N)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	7.0017 ± 0.0013 Å
b	13.5124 ± 0.0015 Å
c	5.017 ± 0.0009 Å
α	90°
β	121.37 ± 0.03°
γ	90°
Cell volume	405.27 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1502703.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502703.cif
36656	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502703 via cif-deposit CGI script.	1502703.cif