Crystallography Open Database

Information card for entry 7051744

Preview

Coordinates	7051744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 I N2 O3 S
Calculated formula	C12 H9 I N2 O3 S
SMILES	[I](N1S(=O)(=O)c2ccccc2C1=O)[n]1ccccc1
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	12.6184 ± 0.0003 Å
b	7.8019 ± 0.0002 Å
c	14.8718 ± 0.0004 Å
α	90°
β	113.653 ± 0.0012°
γ	90°
Cell volume	1341.1 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.2685
Weighted residual factors for all reflections included in the refinement	0.2702
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	7051744.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051744.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051744.cif
1161	2010-05-08	cif/7/ Adding data from New-J-Chem-2009/.	7051744.cif