Crystallography Open Database

Information card for entry 7051742

Preview

Coordinates	7051742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 I N O4 S
Calculated formula	C7 H6 I N O4 S
SMILES	[I]([OH2])N1S(=O)(=O)c2ccccc2C1=O
Title of publication	EDA Complexes of N-halosaccharins with N- and O-donor ligands
Authors of publication	Dolenc, Darko; Modec, Barbara
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	11
Pages of publication	2344
a	8.4574 ± 0.0002 Å
b	9.0194 ± 0.0002 Å
c	12.9095 ± 0.0003 Å
α	90°
β	90.2461 ± 0.0014°
γ	90°
Cell volume	984.74 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0466
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
180071 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/17.	7051742.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051742.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051742.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051742.cif